import qcportal as ptl
from rdkit import Chem
#from rdkit.Chem.Draw import IPythonConsole
#from rdkit.Chem import Draw
client = ptl.FractalClient()
client
client.list_collections().head()
tagline | ||
---|---|---|
collection | name | |
Dataset | A Benchmark Data Set for Hydrogen Combustion | A Benchmark Data Set for Hydrogen Combustion |
ANI-1 | 22 million off-equilibrium conformations and e... | |
ANI-1ccx | Coupled cluster properties for molecules | |
ANI-1x | Density functional theory properties for molec... | |
COMP6 ANI-MD | Benchmark containing MD trajectories from the ... |
client.list_collections("TorsionDriveDataset")
tagline | ||
---|---|---|
collection | name | |
TorsionDriveDataset | Fragment Stability Benchmark | None |
Fragmenter paper | None | |
OpenFF Amide Torsion Set v1.0 | Amides, thioamides and amidines diversely func... | |
OpenFF Aniline 2D Impropers v1.0 | Substituted aniline derivatives with various e... | |
OpenFF DANCE 1 eMolecules t142 v1.0 | None | |
OpenFF Fragmenter Validation 1.0 | None | |
OpenFF Full TorsionDrive Benchmark 1 | None | |
OpenFF Gen 2 Torsion Set 1 Roche | None | |
OpenFF Gen 2 Torsion Set 1 Roche 2 | None | |
OpenFF Gen 2 Torsion Set 2 Coverage | None | |
OpenFF Gen 2 Torsion Set 2 Coverage 2 | None | |
OpenFF Gen 2 Torsion Set 3 Pfizer Discrepancy | None | |
OpenFF Gen 2 Torsion Set 3 Pfizer Discrepancy 2 | None | |
OpenFF Gen 2 Torsion Set 4 eMolecules Discrepancy | None | |
OpenFF Gen 2 Torsion Set 4 eMolecules Discrepancy 2 | None | |
OpenFF Gen 2 Torsion Set 5 Bayer | None | |
OpenFF Gen 2 Torsion Set 5 Bayer 2 | None | |
OpenFF Gen 2 Torsion Set 6 Supplemental | None | |
OpenFF Gen 2 Torsion Set 6 Supplemental 2 | None | |
OpenFF Gen3 Torsion Set v1.0 | OpenFF Gen3 Torsion Set v1.0 | |
OpenFF Group1 Torsions | None | |
OpenFF Group1 Torsions 2 | None | |
OpenFF Group1 Torsions 3 | None | |
OpenFF Primary Benchmark 1 Torsion Set | None | |
OpenFF Primary Benchmark 2 Torsion Set | None | |
OpenFF Primary TorsionDrive Benchmark 1 | None | |
OpenFF Protein Dipeptide 2-D TorsionDrive v1.0 | Dipeptide 2-D TorsionDrives on phi and psi | |
OpenFF Protein Dipeptide 2-D TorsionDrive v1.1 | Dipeptide 2-D TorsionDrives on phi and psi | |
OpenFF Protein Fragments TorsionDrives v1.0 | Torsiondrives for selected dihedrals of variou... | |
OpenFF Rowley Biaryl v1.0 | Torsiondrives of biaryl molecules. | |
OpenFF Substituted Phenyl Set 1 | None | |
OpenFF Substituted Phenyl Set 1 v2.0 | Torsiondrives for selected dihedrals of variou... | |
OpenFF Theory Benchmarking Set B3LYP-D3BJ 6-31+Gss | Torsiondrives for benchmarking B3LYP-D3BJ/6-31... | |
OpenFF Theory Benchmarking Set B3LYP-D3BJ DZVP v1.0 | Torsiondrives for benchmarking B3LYP-D3BJ/DZVP | |
OpenFF Theory Benchmarking Set B3LYP-D3BJ def2-TZVP v1.0 | Torsiondrives for benchmarking B3LYP-D3BJ/def2... | |
OpenFF Theory Benchmarking Set B3LYP-D3BJ def2-TZVPD v1.0 | Torsiondrives for benchmarking B3LYP-D3BJ/def2... | |
OpenFF Theory Benchmarking Set B3LYP-D3BJ def2-TZVPP v1.0 | Torsiondrives for benchmarking B3LYP-D3BJ/def2... | |
OpenFF Theory Benchmarking Set B3LYP-D3BJ def2-TZVPPD | Torsiondrives for benchmarking B3LYP-D3BJ/def2... | |
OpenFF Theory Benchmarking Set v1.0 | Torsiondrives for theory benchmarking | |
OpenFF WBO Conjugated Series v1.0 | A functional series of molecules with varying ... | |
OpenFF-benchmark-ligand-fragments-v1.0 | Fragmented torsiondrives of JACS benchmark inh... | |
OpenFF-benchmark-ligand-fragments-v2.0 | Ligand fragments from the JACS benchmark systems. | |
Pfizer Discrepancy Torsion Dataset 1 | None | |
SMIRNOFF Coverage Torsion Set 1 | None | |
SiliconTX Torsion Benchmark Set 1 | None | |
TorsionDrive Paper | None |
ds1 = client.get_collection("TorsionDriveDataset", "OpenFF-benchmark-ligand-fragments-v1.0")
ds2 = client.get_collection("TorsionDriveDataset", "OpenFF Gen 2 Torsion Set 1 Roche")
mols1 = [Chem.MolFromSmiles(m) for m in ds1.df.index.to_list()]
mols2 = [Chem.MolFromSmiles(m) for m in ds2.df.index.to_list()]
from IPython import display
for idx, m in enumerate(mols1):
display.display(m)
print(ds1.df.index[idx])
print('###')
for idx, m in enumerate(mols2):
display.display(m)
print(ds2.df.index[idx])
print('###')
[H]c1[c:1]([c:2](c(c(c1[H])N([H])C(=O)[H])[H])[C:3]2=C(C(=C([S:4]2)[H])OC([H])([H])[H])Br)[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C:3](=[O:4])N([H])c2c(c(c(c(c2[H])[H])[H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C:4](=O)[N:3]([H])[c:2]2[c:1](c(c(c(c2[H])C3=C(C(=C(S3)[H])[H])Br)[H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])C2=C([C:2](=[C:1](S2)C(=O)[O-])[O:3][C:4]([H])([H])C(=O)[O-])Br)[H])[H] ###
[H]C1=C(C(=[C:2]([S:1]1)[C:3](=O)[O-:4])OC([H])([H])[H])Br ###
[H]c1c(c([c:1](c(c1[H])[H])[C:2](=O)[N:3]([H])[c:4]2c(c(c(c(c2[H])C3=C(C(=C(S3)C(=O)[O-])[H])Br)[H])[H])[H])[H])[H] ###
[H]C1=C(C(=C(S1)C(=O)[O-])[O:4][C:3]([H])([H])[C:2](=O)[O-:1])Br ###
[H]C1=C([C:4](=C(S1)C(=O)[O-])[O:3][C:2]([H])([H])[C:1](=O)[O-])Br ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C:3]2=C(C(=C([S:4]2)[H])OC([H])([H])[H])Br)[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[N:3]([H])[S:4](=O)(=O)c2c(c(c(c(c2[H])[H])F)[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])N([H])[S:3](=[O:4])(=O)[c:2]2[c:1](c(c(c(c2[H])[H])F)[H])[H])[H])[H] ###
[H]c1c(c(c([c:1](c1[H])[N:2]([H])[S:3](=O)(=O)[c:4]2c(c(c(c(c2[H])[H])F)[H])[H])[H])C3=C(C(=C(S3)C(=O)[O-])[H])Br)[H] ###
[H]c1c(c([c:2]([c:1](c1[H])[H])[N:3]([H])[C:4]([H])([H])C2(C(C(C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[N:4]([H])[C:3]([H])([H])[C:2]2([C:1](C(C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c([c:4](c(c1[H])[H])[N:3]([H])[C:2]([H])([H:1])C2(C(C(C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c([c:1]([c:2](c1[H])[N:3]([H])[C:4]2(C(C(N(C(C2([H])[H])([H])[H])C(=O)[H])([H])[H])([H])[H])[H])[H])C3=C(C(=C(S3)[H])O[H])Br)[H] ###
[H]C1(C([C:4]([N:3](C(C1([H])[H])([H])[H])[C:2](=[O:1])OC([H])([H])[H])([H])[H])([H])[H])[H] ###
[H]C1(C(C(N(C(C1([H])[H])([H])[H])[C:2](=[O:1])[O:3][C:4]([H])([H])[H])([H])[H])([H])[H])[H] ###
[H]c1c(c([c:4](c(c1[H])[H])[N:3]([H])[C:2]2([C:1](C(N(C(C2([H])[H])([H])[H])C(=O)[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1[c:1]([c:2](c(c(c1[H])N([H])C(=O)N([H])[H])[H])[C:3]2=C(C(=C([S:4]2)C(=O)[O-])OC([H])([H])[H])Br)[H] ###
[H]c1c(c(c([c:2]([c:1]1[H])[N:3]([H])[C:4](=O)N([H])C([H])([H])C([H])([H])[H])[H])C2=C(C(=C(S2)[H])[H])Br)[H] ###
[H]c1c(c(c([c:4](c1[H])[N:3]([H])[C:2](=[O:1])N([H])C([H])(C([H])([H])[H])C([H])([H])[H])[H])C2=C(C(=C(S2)C(=O)[O-])[H])Br)[H] ###
[H]c1c(c(c(c(c1[H])N([H])[C:2](=[O:1])[N:3]([H])[C:4]([H])(C([H])([H])[H])C([H])([H])[H])[H])C2=C(C(=C(S2)C(=O)[O-])[H])Br)[H] ###
[H][C:1]([H])([H])[C:2]([H])(C([H])([H])[H])[N:3]([H])[C:4](=O)N([H])C([H])([H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C:3]2=C(C(=C([S:4]2)[H])OC([H])([H])[H])Cl)[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C:3]([H])([H])[S:4](=O)(=O)N2C(C(C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H] ###
[H]c1c(c([c:1](c(c1[H])[H])[C:2]([H])([H])[S:3](=O)(=[O:4])N2C(C(C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])C([H])([H])[S:3](=O)(=[O:4])[N:2]2[C:1](C(C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H] ###
[H]c1c(c([c:1]([c:2](c1[H])[N:3]([H:4])C2(C(C(N(C(C2([H])[H])([H])[H])S(=O)(=O)C([H])([H])[H])([H])[H])([H])[H])[H])[H])C3=C(C(=C(S3)C(=O)[O-])O[H])Cl)[H] ###
[H]c1c(c(c(c(c1[H])[H])C2=C([C:2](=[C:1](S2)C(=O)[O-])[O:3][C:4]([H])([H])C(=O)[O-])Cl)[H])[H] ###
[H]C1=C(C(=[C:2]([S:1]1)[C:3](=O)[O-:4])OC([H])([H])[H])Cl ###
[H]C1=C(C(=C(S1)C(=O)[O-])[O:4][C:3]([H])([H])[C:2](=O)[O-:1])Cl ###
[H]C1=C([C:4](=C(S1)C(=O)[O-])[O:3][C:2]([H])([H])[C:1](=O)[O-])Cl ###
[H]c1c(c([c:4](c(c1[H])[H])[N:3]([H])[C:2]2([C:1](C(N(C(C2([H])[H])([H])[H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C:3]([H])([H])[N:4]([H])c2c(c(c(c(c2[H])[H])[H])[H])[H])[H])[H] ###
[H]c1c(c([c:1](c(c1[H])[H])[C:2]([H])([H])[N:3]([H])[c:4]2c(c(c(c(c2[H])[H])[H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C:4]([H])([H])[N:3]([H])[c:2]2[c:1](c(c(c(c2[H])C3=C(C(=C(S3)C(=O)[O-])OC([H])([H])[H])Br)[H])[H])[H])[H])[H] ###
[H]c1c(c([c:1]([c:2](c1[H])[N:3]([H:4])C2(C(C(N(C(C2([H])[H])([H])[H])S(=O)(=O)C([H])([H])[H])([H])[H])([H])[H])[H])[H])C3=C(C(=C(S3)C(=O)[O-])O[H])Br)[H] ###
[H]C1(C([C:1]([N:2](C(C1([H])[H])([H])[H])[S:3](=[O:4])(=O)C([H])([H])[H])([H])[H])([H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])S(=O)(=O)N2C(C([C:4](C(C2([H])[H])([H])[H])([H])[N:3]([H])[c:2]3c(c(c(c([c:1]3[H])C4=C(C(=C(S4)C(=O)[O-])O[H])Br)[H])[H])[H])([H])[H])([H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[S:3](=[O:4])(=O)N2C(C(C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[S:3](=[O:4])(=O)[N:2]2[C:1](C(C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])C([H])([H])Oc2c(c([c:1]([c:2](c2[H])[C:3]3=C(C(=C([S:4]3)C(=O)[O-])OC([H])([H])[H])Br)[H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C:3]([H])([H])[O:4]c2c(c(c(c(c2[H])[H])[H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C:4]([H])([H])[O:3][c:2]2[c:1](c(c(c(c2[H])[H])[H])[H])[H])[H])[H] ###
[H]c1c(c([c:1](c(c1[H])[H])[C:2]([H])([H])[O:3][c:4]2c(c(c(c(c2[H])[H])[H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[N:3]([H])[C:4]2(C(C(C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c([c:4](c(c1[H])[H])[N:3]([H])[C:2]2([C:1](C(C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(c([c:2]([c:1]1[H])[N:3]([H])[C:4](=O)C([H])([H])C([H])([H])[H])[H])C2=C(C(=C(S2)[H])[H])Br)[H] ###
[H]c1c(c(c(c(c1[H])[H])N([H])[C:2](=[O:1])[C:3]([H])([H])[C:4]([H])([H])[H])[H])[H] ###
[H]c1c(c(c([c:4](c1[H])[N:3]([H])[C:2](=O)[C:1]([H])([H])C([H])([H])[H])[H])C2=C(C(=C(S2)C(=O)[O-])[H])Br)[H] ###
[H]c1c(c(c([c:2]([c:1]1[H])[N:3]([H])[C:4]2(C(C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])C3=C(C(=C(S3)[H])[H])Br)[H] ###
[H]c1c(c([c:4](c(c1[H])[H])[N:3]([H])[C:2]2([C:1](C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(c([c:2]([c:1]1[H])[N:3]([H])[C:4]2(C(C(OC(C2([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])C3=C(C(=C(S3)C(=O)[O-])[H])Br)[H] ###
[H]c1c(c([c:4](c(c1[H])[H])[N:3]([H])[C:2]2([C:1](C(OC(C2([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c([c:1]([c:2](c1[H])[N:3]([H])[C:4](=O)OC([H])([H])[H])[H])C2=C(C(=C(S2)C(=O)[O-])[H])Br)[H] ###
[H]c1c(c(c([c:4](c1[H])[N:3]([H])[C:2](=O)[O:1]C([H])([H])[H])[H])C2=C(C(=C(S2)C(=O)[O-])OC([H])([H])[H])Br)[H] ###
[H]c1c(c(c(c(c1[H])[H])N([H])[C:2](=[O:1])[O:3][C:4]([H])([H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C:3]2=C(C(=C([S:4]2)[H])OC([H])([H])[H])C([H])([H])[H])[H])[H] ###
[H]c1c(c([c:1]([c:2](c1[H])[N:3]([H])[C:4]2(C(C(N(C(C2([H])[H])([H])[H])S(=O)(=O)C([H])([H])[H])([H])[H])([H])[H])[H])[H])C3=C(C(=C(S3)C(=O)[O-])O[H])C([H])([H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])C2=[C:1]([C:2](=C(S2)C(=O)[O-])[O:3][C:4]([H])([H])C(=O)[O-])C([H])([H])[H])[H])[H] ###
[H]C1=C(C(=[C:2]([S:1]1)[C:3](=O)[O-:4])OC([H])([H])[H])C([H])([H])[H] ###
[H]C1=C(C(=C(S1)C(=O)[O-])[O:4][C:3]([H])([H])[C:2](=O)[O-:1])C([H])([H])[H] ###
[H]C1=C([C:4](=C(S1)C(=O)[O-])[O:3][C:2]([H])([H])[C:1](=O)[O-])C([H])([H])[H] ###
[H]c1c(c([c:1](c(c1[H])[H])[C:2]([H])([H])[S:3](=O)(=[O:4])N2C(C(C(C(C2([H])[H])([H])[H])([H])N([H])[H])([H])[H])([H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[O:3][C:4]([H])([H])[H])[H])[H] ###
[H]c1[c:1]([c:2](c(c(c1[H])N([H])[H])[H])[C:3]2=C(C(=C([S:4]2)[H])OC([H])([H])[H])Br)[H] ###
[H]c1c(c(c(c(c1[H])N([H])[H])[H])C2=C([C:2](=[C:1](S2)C(=O)[O-])[O:3][C:4]([H])([H])C(=O)[O-])Br)[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[N:3]([H])[C:4]2(C(C(C(C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c([c:4](c(c1[H])[H])[N:3]([H])[C:2]2([C:1](C(C(C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C:3]2=C(C(=C([S:4]2)[H])[H])[H])[H])[H] ###
[H]c1c(c([c:1]([c:2](c1[H])[N:3]([H:4])C2(C(C(N(C(C2([H])[H])([H])[H])S(=O)(=O)C([H])([H])[H])([H])[H])([H])[H])[H])[H])C3=C(C(=C(S3)C(=O)[O-])O[H])[H])[H] ###
[H][C:1]1=C(SC(=[C:2]1[O:3][C:4]([H])([H])C(=O)[O-])C(=O)[O-])[H] ###
[H]C1=C(SC(=C1[O:4][C:3]([H])([H])[C:2](=O)[O-:1])C(=O)[O-])[H] ###
[H]C1=C(SC(=[C:4]1[O:3][C:2]([H])([H])[C:1](=O)[O-])C(=O)[O-])[H] ###
[H]C1=C([S:1][C:2](=C1OC([H])([H])[H])[C:3](=O)[O-:4])[H] ###
[H]c1c(c([c:2]([c:1](c1[H])[H])[N:3]([H])[C:4]2(C(C(N(C(C2([H])[H])([H])[H])C(=O)C([H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c([c:4](c(c1[H])[H])[N:3]([H])[C:2]2([C:1](C(N(C(C2([H])[H])([H])[H])C(=O)C([H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]C1(C([C:4]([N:3](C(C1([H])[H])([H])[H])[C:2](=[O:1])C([H])([H])[H])([H])[H])([H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[N:3]([H])[C:4]2(C(C(C(C(C2([H])[H])(C([H])([H])[H])C([H])([H])[H])([H])[H])(C([H])([H])[H])C([H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[N:3]([H:4])[C:2]2(C(C(C(C([C:1]2([H])[H])(C([H])([H])[H])C([H])([H])[H])([H])[H])(C([H])([H])[H])C([H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])[C:2](=[C:1](O2)C(=O)[O-])[C:3]([H])([H])[C:4]([H])([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])c(c([c:1]([c:2]2[O:3][C:4]([H])([H])C([H])([H])[H])[H])[H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=[C:2]([O:1]2)[C:3](=O)[O-:4])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])[C:1](=C(O2)C(=O)[O-])[C:2]([H])([H])[C:3]([H])([H])[C:4]([H])([H])OC([H])([H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])c(c(c(c2[O:4][C:3]([H])([H])[C:2]([H])([H])[C:1]([H])([H])C3=C(Oc4c3c(c(c(c4[H])[H])[H])[H])C(=O)[O-])[H])[H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])c(c(c([c:4]2[O:3][C:2]([H])([H:1])C([H])([H])C([H])([H])[H])[H])[H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])[C:2](=[C:1](N2[H])C(=O)[O-])[C:3]([H])([H])[C:4]([H])([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c2c([c:2]([c:1]1[H])[O:3][C:4]([H])([H])C([H])([H])[H])C(=C(N2[H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=[C:2]([N:1]2[H])[C:3](=O)[O-:4])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])[C:1](=C(N2[H])C(=O)[O-])[C:2]([H])([H])[C:3]([H])([H])[C:4]([H])([H])OC([H])([H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=C(N2[H])C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c4c3C(=C(N4[H])[H])[H])[H])[H])[H])[H])[H] ###
[H]c1c(c2c([c:4](c1[H])[O:3][C:2]([H])([H:1])C([H])([H])C([H])([H])[H])C(=C(N2[H])[H])[H])[H] ###
[H][c:1]1c(c(c(c([c:2]1[O:3][C:4]([H])([H])C([H])([H])[H])[H])[H])Cl)[H] ###
[H]c1c(c(c2c(c1[H])C(=C(N2[H])C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3[H])[H])Cl)[H])[H])[H])[H] ###
[H]c1c(c(c(c([c:4]1[O:3][C:2]([H])([H:1])C([H])([H])C([H])([H])[H])[H])[H])Cl)[H] ###
[H]c1[c:1]([c:2](c(c2c1C(C(C2([H])[H])([H])[H])([H])[H])[H])[O:3][C:4]([H])([H])C([H])([H])[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=C(N2[H])C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c4c(c3[H])C(C(C4([H])[H])([H])[H])([H])[H])[H])[H])[H])[H] ###
[H]c1c([c:4](c(c2c1C(C(C2([H])[H])([H])[H])([H])[H])[H])[O:3][C:2]([H])([H:1])C([H])([H])C([H])([H])[H])[H] ###
[H]c1c(c(c([c:1]([c:2]1[O:3][C:4]([H])([H])C([H])([H])C([H])([H])[H])[H])C([H])([H])[H])Cl)[H] ###
[H]c1c(c(c(c([c:4]1[O:3][C:2]([H])([H])[C:1]([H])([H])C([H])([H])[H])[H])C([H])([H])[H])Cl)[H] ###
[H]c1c(c(c2c(c1[H])C(=C(N2[H])C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3[H])C([H])([H])[H])Cl)[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C:3]([F:4])(F)F)[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=C(N2[H])[H])C([H])([H])C([H])([H])[C:4]([H])([H])[O:3][c:2]3c(c(c(c([c:1]3[H])C(F)(F)F)[H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[O:4][C:3]([H])([H])[C:2]([H])([H])[C:1]([H])([H])C2=C(N(c3c2c(c(c(c3[H])[H])[H])[H])[H])C(=O)[O-])[H])[H] ###
[H]c1c(c([c:4](c(c1[H])[H])[O:3][C:2]([H])([H:1])C([H])([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c(c2c1[C:2](=[C:1](N2[H])C(=O)[O-])[C:3]([H])([H])[C:4]([H])([H])C([H])([H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c2c1C(=[C:2]([N:1]2[H])[C:3](=[O:4])[O-])C([H])([H])C([H])([H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c2c1[C:1](=C(N2[H])C(=O)[O-])[C:2]([H])([H])[C:3]([H])([H])[C:4]([H])([H])OC([H])([H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c2c1C(=C(N2[H])C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3[H])C([H])([H])[H])Cl)[H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c2c1O[C:1](=[C:2]2[C:3]([H])([H])[C:4]([H])([H])C([H])([H])[H])C(=O)[O-])[H])Cl)[H] ###
[H]c1c(c(c(c2c1[O:1][C:2](=C2C([H])([H])[H])[C:3](=O)[O-:4])[H])Cl)[H] ###
[H]c1c(c(c(c2c1OC(=[C:1]2[C:2]([H])([H])[C:3]([H])([H])[C:4]([H])([H])OC([H])([H])[H])C(=O)[O-])[H])Cl)[H] ###
[H]c1c(c(c2c(c1[H])c(c(c(c2[O:4][C:3]([H])([H])[C:2]([H])([H])[C:1]([H])([H])C3=C(Oc4c3c(c(c(c4[H])[H])Cl)[H])C(=O)[O-])[H])[H])[H])[H])[H] ###
[H]c1[c:1]([c:2](c(c(c1C([H])([H])[H])[H])[H])[O:3][C:4]([H])([H])C([H])([H])[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=C(N2[H])C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3[H])[H])C([H])([H])[H])[H])[H])[H])[H] ###
[H]c1c([c:4](c(c(c1C([H])([H])[H])[H])[H])[O:3][C:2]([H])([H])[C:1]([H])([H])C([H])([H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[c:3]2[c:4](c(c(c(c2[H])[H])[H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[O:3][C:4]([H])([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c([c:4](c(c1[H])[H])[O:3][C:2]([H])([H])[C:1]([H])([H])[H])[H])[H] ###
[H]c1c(c2c(c(c1[H])Cl)[C:2](=[C:1](N2[H])C(=O)[O-])[C:3]([H])([H])[C:4]([H])([H])C([H])([H])[H])[H] ###
[H]c1c(c2c(c(c1[H])Cl)C(=[C:2]([N:1]2[H])[C:3](=O)[O-:4])C([H])([H])[H])[H] ###
[H]c1c(c2c(c(c1[H])Cl)[C:1](=C(N2[H])C(=O)[O-])[C:2]([H])([H])[C:3]([H])([H])[C:4]([H])([H])OC([H])([H])[H])[H] ###
[H]c1c(c(c2c(c1[H])c(c(c(c2[O:4][C:3]([H])([H])[C:2]([H])([H])[C:1]([H])([H])C3=C(N(c4c3c(c(c(c4[H])[H])[H])Cl)[H])C(=O)[O-])[H])[H])[H])[H])[H] ###
[H][c:1]1c(c(c(c([c:2]1[O:3][C:4]([H])([H])C([H])([H])[H])[H])C([H])([H])[H])Cl)C([H])([H])[H] ###
[H]c1c(c2c(c(c1[H])Cl)C(=C(N2[H])C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3[H])C([H])([H])[H])Cl)C([H])([H])[H])[H])[H] ###
[H]c1c(c(c(c([c:4]1[O:3][C:2]([H:1])([H])C([H])([H])C([H])([H])[H])[H])C([H])([H])[H])Cl)C([H])([H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])C([H])([H])[H])[O:3][C:4]([H])([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=C(N2[H])C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3C([H])([H])[H])[H])[H])[H])[H])[H])[H] ###
[H]c1c(c([c:4](c(c1[H])C([H])([H])[H])[O:3][C:2]([H])([H])[C:1]([H])([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c2c(c(c1[H])Cl)S[C:1](=[C:2]2[C:3]([H])([H])[C:4]([H])([H])C([H])([H])[H])C(=O)[O-])[H] ###
[H]c1c(c2c(c(c1[H])Cl)[S:1][C:2](=C2C([H])([H])[H])[C:3](=O)[O-:4])[H] ###
[H]c1c(c2c(c(c1[H])Cl)SC(=[C:1]2[C:2]([H])([H])[C:3]([H])([H])[C:4]([H])([H])OC([H])([H])[H])C(=O)[O-])[H] ###
[H]c1c(c(c2c(c1[H])c(c(c(c2[O:4][C:3]([H])([H])[C:2]([H])([H])[C:1]([H])([H])C3=C(Sc4c3c(c(c(c4Cl)[H])[H])[H])C(=O)[O-])[H])[H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=C(N2[H])C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3[H])C([H])([H])[H])Cl)C([H])([H])[H])[H])[H])[H] ###
[H]c1c(c([c:1]([c:2](c1[H])[O:3][C:4]([H])([H])C([H])([H])C([H])([H])[H])[H])C([H])([H])[H])[H] ###
[H]c1c(c(c([c:4](c1[H])[O:3][C:2]([H])([H])[C:1]([H])([H])C([H])([H])[H])[H])C([H])([H])[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=C(N2[H])C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3[H])C([H])([H])[H])[H])[H])[H])[H])[H] ###
[H]c1c(c(c(c2c1C(=[C:2]([N:1]2[H])[C:3](=O)[O-:4])C([H])([H])[H])[H])Cl)[H] ###
[H]c1c(c(c2c(c1[H])c(c(c(c2[O:4][C:3]([H])([H])[C:2]([H])([H])[C:1]([H])([H])C3=C(N(c4c3c(c(c(c4[H])Cl)[H])[H])[H])C(=O)[O-])[H])[H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])[c:2]([c:1](c(c2Cl)[H])[H])[O:3][C:4]([H])([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])c(c(c(c2Cl)[H])[H])[O:4][C:3]([H])([H])[C:2]([H])([H])[C:1]([H])([H])C3=C(N(c4c3c(c(c(c4[H])[H])[H])[H])[H])C(=O)[O-])[H])[H] ###
[H]c1c(c(c2c(c1[H])[c:4](c(c(c2Cl)[H])[H])[O:3][C:2]([H])([H:1])C([H])([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])[C:2](=[C:1](S2)C(=O)[O-])[C:3]([H])([H])[C:4]([H])([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=[C:2]([S:1]2)[C:3](=O)[O-:4])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])[C:1](=C(S2)C(=O)[O-])[C:2]([H])([H])[C:3]([H])([H])[C:4]([H])([H])OC([H])([H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])c(c(c(c2[O:4][C:3]([H])([H])[C:2]([H])([H])[C:1]([H])([H])C3=C(Sc4c3c(c(c(c4[H])[H])[H])[H])C(=O)[O-])[H])[H])[H])[H])[H] ###
[H]c1c(c(c([c:2]([c:1]1[H])[C:3]([F:4])(F)F)OC([H])([H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])C(F)(F)F)[O:3][C:4]([H])([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=C(N2[H])C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3C(F)(F)F)[H])[H])[H])[H])[H])[H] ###
[H]c1c(c([c:4](c(c1[H])C(F)(F)F)[O:3][C:2]([H])([H:1])C([H])([H])C([H])([H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[O:3][c:4]2c(c(c(c(c2[H])[H])[H])[H])[H])[H])[H] ###
[H]c1c(c2c(c(c1[H])Cl)[C:2](=[C:1](S2)C(=O)[O-])[C:3]([H])([H])[C:4]([H])([H])C([H])([H])[H])[H] ###
[H]c1c(c2c(c(c1[H])Cl)C(=[C:2]([S:1]2)[C:3](=O)[O-:4])C([H])([H])[H])[H] ###
[H]c1c(c2c(c(c1[H])Cl)[C:1](=C(S2)C(=O)[O-])[C:2]([H])([H])[C:3]([H])([H])[C:4]([H])([H])OC([H])([H])[H])[H] ###
[H]c1c(c(c2c(c1[H])c(c(c(c2[O:4][C:3]([H])([H])[C:2]([H])([H])[C:1]([H])([H])C3=C(Sc4c3c(c(c(c4[H])[H])[H])Cl)C(=O)[O-])[H])[H])[H])[H])[H] ###
[H]c1c(c2c(c(c1[H])Cl)C(=C(S2)C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3[H])C([H])([H])[H])Cl)C([H])([H])[H])[H])[H] ###
[H]c1c(c2c(c(c1[H])Cl)C(=C(N2[H])[H])C([H])([H])C([H])([H])[C:4]([H])([H])[O:3][c:2]3[c:1](c(c(c(c3[H])C([H])([H])[H])Cl)[H])[H])[H] ###
[H]c1c(c2c(c(c1[H])Cl)C(=C(N2[H])C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3[H])C([H])([H])[H])Cl)[H])[H])[H] ###
[H]c1c(c(c(c2c1[C:2](=[C:1](S2)C(=O)[O-])[C:3]([H])([H])[C:4]([H])([H])C([H])([H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c2c1C(=[C:2]([S:1]2)[C:3](=O)[O-:4])C([H])([H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c2c1[C:1](=C(S2)C(=O)[O-])[C:2]([H])([H])[C:3]([H])([H])[C:4]([H])([H])OC([H])([H])[H])[H])Cl)[H] ###
[H]c1c(c(c2c(c1[H])c(c(c(c2[O:4][C:3]([H])([H])[C:2]([H])([H])[C:1]([H])([H])C3=C(Sc4c3c(c(c(c4[H])Cl)[H])[H])C(=O)[O-])[H])[H])[H])[H])[H] ###
[H]c1c(c2c(c(c1[H])Cl)SC(=C2[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3[H])C([H])([H])[H])Cl)C([H])([H])[H])[H])C(=O)[O-])[H] ###
[H]c1c(c(c(c2c1[C:2](=[C:1](N2C([H])([H])[H])C(=O)[O-])[C:3]([H])([H])[C:4]([H])([H])C([H])([H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c2c1C(=[C:2]([N:1]2C([H])([H])[H])[C:3](=O)[O-:4])C([H])([H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c2c1[C:1](=C(N2C([H])([H])[H])C(=O)[O-])[C:2]([H])([H])[C:3]([H])([H])[C:4]([H])([H])OC([H])([H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c2c1C(=C(N2C([H])([H])[H])C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3[H])C([H])([H])[H])Cl)C([H])([H])[H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c2c1C(=C(S2)C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3[H])C([H])([H])[H])Cl)C([H])([H])[H])[H])[H])Cl)[H] ###
[H]c1c(c2c([c:2]([c:1](c(c2nc1[H])[H])[H])[O:3][C:4]([H])([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=C(N2[H])C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c4c(c3[H])c(c(c(n4)[H])[H])[H])[H])[H])[H])[H] ###
[H]c1c(c2c([c:4](c(c(c2nc1[H])[H])[H])[O:3][C:2]([H])([H:1])C([H])([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])[C:2](=[C:1](N2C([H])([H])[H])C(=O)[O-])[C:3]([H])([H])[C:4]([H])([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=[C:2]([N:1]2C([H])([H])[H])[C:3](=O)[O-:4])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])[C:1](=C(N2C([H])([H])[H])C(=O)[O-])[C:2]([H])([H])[C:3]([H])([H])[C:4]([H])([H])OC([H])([H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])c(c(c(c2[O:4][C:3]([H])([H])[C:2]([H])([H])[C:1]([H])([H])C3=C(N(c4c3c(c(c(c4[H])[H])[H])[H])C([H])([H])[H])C(=O)[O-])[H])[H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=C(N2C([H])([H])[H])C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3[H])C([H])([H])[H])Cl)C([H])([H])[H])[H])[H])[H] ###
[H]c1c(c(c(c2c1C(=C(N2[H])C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3[H])C([H])([H])[H])Cl)C([H])([H])[H])[H])[H])Cl)[H] ###
[H]c1c(c(c([c:2]([c:1]1[H])[C:3]([H])([H])[C:4]([H])([H])[H])Cl)[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=C(S2)C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3[H])C([H])([H])[H])Cl)C([H])([H])[H])[H])[H])[H] ###
[H]c1c(c2c([c:2]([c:1]1[H])[O:3][C:4]([H])([H])C([H])([H])[H])C(C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=C(N2[H])C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c4c3C(C(C(C4([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H])[H])[H] ###
[H]c1c(c2c([c:4](c1[H])[O:3][C:2]([H])([H:1])C([H])([H])C([H])([H])[H])C(C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])[H] ###
[H]c1c(c(c2c(c1[H])c(c(c(c2[O:4][C:3]([H])([H])[C:2]([H])([H])[C:1]([H])([H])C3=C(N(c4c3c(c(c(c4[H])[H])[H])[H])[H])C(=O)[O-])[H])[H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=C(O2)C(=O)[O-])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4]c3c(c(c(c(c3[H])C([H])([H])[H])Cl)C([H])([H])[H])[H])[H])[H] ###
[H]c1c(c(c2c(c1[H])C(=C(N2[H])[H])C([H])([H])C([H])([H])[C:4]([H])([H])[O:3][c:2]3c(c(c(c([c:1]3[H])[H])C(F)(F)F)[H])[H])[H])[H] ###
[H]c1c(c(c2c([c:2]([c:1](c(c2c1[H])[H])[H])[O:3][C:4]([H])([H])C([H])([H])[H])[H])[H])[H] ###
[H]c1c(c(c2c(c(c(c(c2c1[H])[H])[H])[O:4][C:3]([H])([H])[C:2]([H])([H])[C:1]([H])([H])C3=C(N(c4c3c(c(c(c4[H])[H])[H])[H])[H])C(=O)[O-])[H])[H])[H] ###
[H]c1c(c(c2c([c:4](c(c(c2c1[H])[H])[H])[O:3][C:2]([H])([H:1])C([H])([H])C([H])([H])[H])[H])[H])[H] ###
[H]c1c(c(c([c:2]([c:1]1[H])[C:3]([H])([H])[C:4](=O)N([H])C([H])([H])[H])[H])C([H])([H])[H])[H] ###
[H]c1c(c(c([n:1][c:2]1[N:3]([H])[C:4](=O)C([H])([H])[H])[H])C([H])([H])[H])N([H])[H] ###
[H]c1c([n:1][c:2](c(c1N([H])[H])C#N)[O:3][C:4]([H])([H])C([H])([H])[H])[H] ###
[H]c1c(c(c([c:4](c1[H])[C:3]([H])([H])[C:2](=[O:1])N([H])c2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])[H])C([H])([H])[H])[H] ###
[H]c1c(c(c(c(c1[H])C([H])([H])[C:2](=[O:1])[N:3]([H])[c:4]2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])[H])C([H])([H])[H])[H] ###
[H]c1c(n[c:4](c(c1N([H])[H])C([H])([H])[H])[O:3][C:2]([H])([H])[C:1]([H])([H])[H])[H] ###
[H]c1c(c([c:1]([c:2](c1[H])[C:3]([H])([H])[C:4](=O)N([H])C([H])([H])[H])OC([H])([H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])C([H])([H])[H])[O:3][C:4]([H])([H])[H])[H])[H] ###
[H]c1c(c(c([c:4](c1[H])[C:3]([H])([H])[C:2](=O)[N:1]([H])c2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])OC([H])([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[C:1]([H])([H])[C:2](=O)[N:3]([H])[c:4]2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])OC([H])([H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])C([H])([H])[H])[C:3]([H])([H])[C:4](=O)N([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])C([H])([H])[H])C([H])([H])C(=O)N([H])c2c(c(c([c:2]([n:1]2)[O:3][C:4]([H])([H])C([H])([H])[H])C#N)N([H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])C([H])([H])[H])[C:3]([H])([H:4])[C:2](=[O:1])N([H])c2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])C([H])([H])[H])C([H])([H])[C:2](=[O:1])[N:3]([H])[c:4]2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])[H])[H] ###
[H]c1c(nc(c(c1N([H])[H])C([H])([H])[H])[O:1][C:2]([H])([H])[C:3]([H])([H])[S:4](=O)(=O)C([H])([H])[H])[H] ###
[H]c1c(n[c:4](c(c1N([H])[H])C([H])([H])[H])[O:3][C:2]([H])([H])[C:1]([H])([H])S(=O)(=O)C([H])([H])[H])[H] ###
[H]C([H])([H])O[C:1]([H])([H])[C:2]([H])([H])[S:3](=[O:4])(=O)C([H])([H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C:3]([H])([H])[C:4](=O)N([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c([c:4](c(c1[H])[H])[C:3]([H])([H])[C:2](=O)[N:1]([H])c2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C:1]([H])([H])[C:2](=O)[N:3]([H])[c:4]2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1C([H])([H])C(=O)N([H])c2c(c([c:1]([c:2](n2)[O:3][C:4]([H])([H])C([H])([H])[H])C#N)N([H])[H])[H])[H])[H])O[H])[H] ###
[H]c1c(c([c:2]([c:1](c1C([H])([H])[H])[H])[C:3]([H])([H])[C:4](=O)N([H])C([H])([H])[H])C([H])([H])[H])[H] ###
[H]c1c(c([c:4](c(c1C([H])([H])[H])[H])[C:3]([H])([H])[C:2](=[O:1])N([H])c2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])C([H])([H])[H])[H] ###
[H]c1c(c(c(c(c1C([H])([H])[H])[H])[C:1]([H])([H])[C:2](=O)[N:3]([H])[c:4]2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])C([H])([H])[H])[H] ###
[H]c1c(c(c([c:1]([c:2]1[C:3]([H])([H])[C:4](=O)N([H])C([H])([H])[H])OC([H])([H])[H])[H])Br)[H] ###
[H]c1c(c(c([c:2]([c:1]1[H])[O:3][C:4]([H])([H])[H])Br)[H])[H] ###
[H]c1c(c([c:1]([c:2](c1C([H])([H])C(=O)N([H])[H])[O:3][C:4]([H])([H])[H])[H])Br)[H] ###
[H]c1c(c(c(c([c:4]1[C:3]([H])([H])[C:2](=O)[N:1]([H])c2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])OC([H])([H])[H])[H])Br)[H] ###
[H]c1c(c(c(c(c1C([H])([H])[C:2](=[O:1])[N:3]([H])[c:4]2c(c(c(c(n2)O[H])C([H])([H])[H])N([H])[H])[H])OC([H])([H])[H])[H])Br)[H] ###
[H]c1c(c(c([c:2]([c:1]1[H])[C:3]([H])([H])[C:4](=O)N([H])C([H])([H])[H])Cl)[H])[H] ###
[H]c1c(c(c(c(c1[H])C([H])([H])C(=O)N([H])c2c(c(c([c:2]([n:1]2)[O:3][C:4]([H])([H])C([H])([H])[H])C#N)N([H])[H])[H])Cl)[H])[H] ###
[H]c1c(c(c([c:4](c1[H])[C:3]([H])([H])[C:2](=O)[N:1]([H])c2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])Cl)[H])[H] ###
[H]c1c(c(c(c(c1[H])[C:1]([H])([H])[C:2](=O)[N:3]([H])[c:4]2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])Cl)[H])[H] ###
[H]c1c(nc(c(c1N([H])[H])C([H])([H])[H])[O:1][C:2]([H])([H])[C:3]([H])([H])[O:4]C([H])([H])[H])[H] ###
[H]c1c(n[c:4](c(c1N([H])[H])C([H])([H])[H])[O:3][C:2]([H])([H])[C:1]([H])([H])OC([H])([H])[H])[H] ###
[H][C:4]([H])([H])[O:3][C:2]([H])([H])[C:1]([H])([H])OC([H])([H])[H] ###
[H]c1c(c([c:1]([c:2](c1[H])[N:3]([H])[C:4](=O)C([H])([H])[H])OC([H])([H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])N([H])C(=O)C([H])([H])[H])[O:3][C:4]([H])([H])[H])[H])[H] ###
[H]c1c(c(c([c:4](c1[H])[N:3]([H])[C:2](=O)[C:1]([H])([H])[H])OC([H])([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])C([H])([H])C(=O)N([H])c2c(c([c:1]([c:2](n2)[O:3][C:4]([H])([H])C([H])([H])[H])C#N)N([H])[H])[H])O[H])[H])[H] ###
[H]c1c(c(c([c:2]([c:1]1[H])[O:3][C:4]([H])([H])[H])S(=O)(=O)C([H])([H])[H])[H])[H] ###
[H]c1c(c([c:2]([c:1](c1[H])OC([H])([H])[H])[S:3](=[O:4])(=O)C([H])([H])[H])[H])[H] ###
[H]c1c(c([c:2]([n:1]c1N([H])C(=O)[H])[O:3][C:4]([H])(C([H])([H])[H])C([H])([H])[H])C#N)N([H])[H] ###
[H]c1c(n[c:4](c(c1N([H])[H])C([H])([H])[H])[O:3][C:2]([H])([C:1]([H])([H])[H])C([H])([H])[H])[H] ###
[H][c:1]1c(c(c(c([c:2]1[C:3]([H])([H])[C:4](=O)N([H])C([H])([H])[H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c([c:4]1[C:3]([H])([H])[C:2](=O)[N:1]([H])c2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c(c1[C:1]([H])([H])[C:2](=O)[N:3]([H])[c:4]2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])[H])[H])Cl)[H] ###
[H]c1c(nc(c(c1N([H])[H])C([H])([H])[H])[O:4][C:3]([H])([H])[C:2]([H])([H])[O:1][H])[H] ###
[H]c1c(n[c:4](c(c1N([H])[H])C([H])([H])[H])[O:3][C:2]([H:1])([H])C([H])([H])O[H])[H] ###
[H]c1[c:1]([c:2](c(c(c1C([H])([H])[H])[H])[H])[C:3]([H])([H])[C:4](=O)N([H])C([H])([H])[H])[H] ###
[H]c1c([c:4](c(c(c1C([H])([H])[H])[H])[H])[C:3]([H])([H])[C:2](=[O:1])N([H])c2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1C([H])([H])[H])[H])[H])C([H])([H])[C:2](=[O:1])[N:3]([H])[c:4]2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])[H] ###
[H]c1c(c(c([c:2]([c:1]1[H])[N+:3](=O)[O-:4])OC([H])([H])[H])[H])[H] ###
[H]c1c(c([c:2]([c:1](c1C([H])([H])[H])[H])[O:3][C:4]([H])([H])[H])[N+](=O)[O-])[H] ###
[H]c1c(c([c:2]([c:1](c1Br)[H])[C:3]([H])([H])[C:4](=O)N([H])C([H])([H])[H])Br)[H] ###
[H]c1c(c([c:4](c(c1Br)[H])[C:3]([H])([H])[C:2](=O)[N:1]([H])c2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])Br)[H] ###
[H]c1c(c(c(c(c1Br)[H])[C:1]([H])([H])[C:2](=O)[N:3]([H])[c:4]2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])Br)[H] ###
[H]c1[c:1]([c:2](c(c(c1[H])Cl)[H])[C:3]([H])([H])[C:4](=O)N([H])C([H])([H])[H])[H] ###
[H]c1c([c:4](c(c(c1[H])Cl)[H])[C:3]([H])([H])[C:2](=O)[N:1]([H])c2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])Cl)[H])[C:1]([H])([H])[C:2](=O)[N:3]([H])[c:4]2c(c(c(c(n2)[H])C([H])([H])[H])N([H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[N:3]([H])[c:4]2nc(c3c(n2)N(C(=N3)[H])[H])[H])[H])[H] ###
[H]c1c(c([c:4](c(c1[H])[H])[N:3]([H])[c:2]2[n:1]c(c3c(n2)N(C(=N3)[H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[S:3](=[O:4])(=O)C([H])([H])[H])[H])[H] ###
[H]c1nc2c([c:2]([n:1]1)[O:3][C:4]([H])([H])C3(C(C(C(C(C3([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])N=C(N2[H])[H] ###
[H]c1nc2c(c(n1)[O:4][C:3]([H])([H])[C:2]3([C:1](C(C(C(C3([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])N=C(N2[H])[H] ###
[H]c1nc2c([c:4](n1)[O:3][C:2]([H])([H])[C:1]3(C(C(C(C(C3([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])N=C(N2[H])[H] ###
[H]c1c(c(c(c([c:4]1[N:3]([H])[c:2]2[n:1]c3c(c(n2)OC([H])([H])C4(C(C(C(C(C4([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])N=C(N3[H])[H])[H])[H])S(=O)(=O)C([H])([H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[N:3]([H])[c:4]2nc3c(c(n2)O[H])N=C(N3[H])[H])[H])[H] ###
[H]c1c(c([c:2]([c:1](c1[H])[H])[S:3](=O)(=[O:4])N([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c([c:4](c(c1[H])[H])[S:3](=O)(=O)[N:2]([H])[C:1]([H])([H])[H])[H])[H] ###
[H]c1c(c(c(c([c:4]1[N:3]([H])[c:2]2[n:1]c3c(c(n2)OC([H])([H])C4(C(C(C(C(C4([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])N=C(N3[H])[H])[H])[H])S(=O)(=O)N([H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C:3](=[O:4])N([H])[H])[H])[H] ###
[H][c:1]1c(c(c(c([c:2]1[N:3]([H])[c:4]2nc(c3c(n2)N(C(=N3)[H])[H])[H])[H])[H])O[H])[H] ###
[H]c1c(c(c(c([c:4]1[N:3]([H])[c:2]2[n:1]c(c3c(n2)N(C(=N3)[H])[H])[H])[H])[H])O[H])[H] ###
[H]c1c(c(c([c:1]([c:2]1[N:3]([H])[c:4]2nc3c(c(n2)OC([H])([H])C4(C(C(C(C(C4([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])N=C(N3[H])[H])[H])OC([H])([H])[H])S(=O)(=O)N([H])[H])[H] ###
[H]c1c(c(c([c:2]([c:1]1[H])[O:3][C:4]([H])([H])[H])S(=O)(=O)N([H])[H])[H])[H] ###
[H]c1c(c([c:2]([c:1](c1[H])OC([H])([H])[H])[S:3](=[O:4])(=O)N([H])[H])[H])[H] ###
[H]c1c([c:4](c(c(c1[H])O[H])[H])[N:3]([H])[c:2]2nc3c(c([n:1]2)OC([H])([H])C4(C(C(C(C(C4([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])N=C(N3[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[S:3](=[O:4])(=O)N([H])[H])[H])[H] ###
[H]c1c(c(c([c:1]([c:2]1[N:3]([H:4])c2nc3c(c(n2)O[H])N=C(N3[H])[H])[H])[H])S(=O)(=O)N([H])[H])[H] ###
[H]c1[c:1]([c:2](c(c(c1N([H])[H])[H])[H])[S:3](=[O:4])(=O)N(C([H])([H])[H])C([H])([H])[H])[H] ###
[H]c1c(c(c(c(c1N([H])c2nc3[c:1]([c:2](n2)[O:3][C:4]([H])([H])C4(C(C(C(C(C4([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])N=C(N3[H])[H])[H])[H])S(=O)(=O)N([H])C([H])([H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[S:3](=[O:4])(=O)[N:2](C([H])([H])[H])[C:1]([H])([H])[H])[H])[H] ###
[H]c1[c:1]([c:2](c(c(c1[H])Cl)[H])[N:3]([H])[c:4]2nc(c3c(n2)N(C(=N3)[H])[H])[H])[H] ###
[H]c1c([c:4](c(c(c1[H])Cl)[H])[N:3]([H])[c:2]2[n:1]c(c3c(n2)N(C(=N3)[H])[H])[H])[H] ###
[H]c1c([c:4](c(c(c1[H])OC([H])([H])[H])[H])[N:3]([H])[c:2]2[n:1]c3c(c(n2)OC([H])([H])[H])N=C(N3[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[S@@:3](=[O:4])C([H])([H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C:3]([H])([H])[O:4][H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[S:3][C:4]([H])([H])[H])[H])[H] ###
[H]c1[c:1]([c:2](c(c(c1[H])Br)[H])[N:3]([H])[c:4]2nc3c(c(n2)OC([H])([H])[H])N=C(N3[H])[H])[H] ###
[H]c1c([c:4](c(c(c1[H])Br)[H])[N:3]([H])[c:2]2[n:1]c3c(c(n2)O[H])N=C(N3[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[c:3]2[c:4](c(c(c(c2[H])Cl)[H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C@:3]2(C(=O)N(C(=[N+:4]2[H])N([H])[H])C([H])([H])[H])C3(C(C(C(C3([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C@:3]2(C(=O)N(C(=[N+:4]2[H])N([H])[H])C([H])([H])[H])[C:2]3([C:1](C(C(C3([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C@:3]2(C(=O)N(C(=[N+:4]2[H])N([H])[H])C([H])([H])[H])C3(C(C3([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C@:3]2(C(=O)N(C(=[N+:4]2[H])N([H])[H])C([H])([H])[H])[C:2]3([C:1](C3([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C:3]2(C(=O)N(C(=[N+]2[H])N([H])[H])C([H])([H])[H])[c:4]3c(c(c(c(c3[H])[H])[H])[H])[H])[H])[H] ###
[H]c1c(c([c:2]([c:1](c1[H])[H])[C@:3]2(C(=O)N(C(=[N+:4]2[H])N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C@:2]2(C(=O)N(C(=[N+:1]2[H])N([H])[H])C([H])([H])[H])[C:3]([H])([H])[C:4]([H])([H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[c:3]2c(nc(c([n:4]2)[H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C@@:3]2(C(=O)N(C(=[N+]2[H])N([H])[H])C([H])([H])[H])[c:4]3c(nc(nc3[H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C@@:3]2(C(=O)N(C(=[N+:4]2[H])N([H])[H])C([H])([H])[H])[c:2]3[c:1](nc(nc3[H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[c:3]2[c:4](c(nc(c2[H])[H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C@@:3]2(C(=O)N(C(=[N+]2[H])N([H])[H])C([H])([H])[H])[c:4]3nc(c(c(n3)[H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C@@:3]2(C(=O)N(C(=[N+:4]2[H])N([H])[H])C([H])([H])[H])[c:2]3[n:1]c(c(c(n3)[H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C@@:3]2(C(=O)N(C(=[N+]2[H])N([H])[H])C([H])([H])[H])[C:4]3=NC(=C(S3)[H])[H])[H])[H] ###
[H]c1c(c([c:4](c(c1[H])[H])[C@@:3]2(C(=O)N(C(=[N+]2[H])N([H])[H])C([H])([H])[H])[C:2]3=NC(=C([S:1]3)[H])[H])[H])[H] ###
[H]c1c(c([c:2]([c:1](c1[H])[H])[C@:3]2(C(=O)N(C(=[N+:4]2[H])N([H])[H])C([H])([H])[H])C([H])([H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C@@:3]2(C(=O)N(C(=[N+]2[H])N([H])[H])C([H])([H])[H])[c:4]3c(c(c(nc3[H])[H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C@@:3]2(C(=O)N(C(=[N+:4]2[H])N([H])[H])C([H])([H])[H])[c:2]3[c:1](c(c(nc3[H])[H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[c:3]2[c:4](c(c(c(c2[H])Cl)[H])Cl)[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[c:3]2[c:4](c(c(nc2[H])[H])C([H])([H])[H])[H])[H])[H] ###
[H]c1c(c([c:2]([c:1](c1[H])[H])[C@:3]2(C(=O)N(C(=[N+:4]2[H])N([H])[H])C([H])([H])[H])C([H])([H])C3(C(C3([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C@]2(C(=O)N(C(=[N+]2[H])N([H])[H])C([H])([H])[H])[C:3]([H:4])([H])[C:2]3(C([C:1]3([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C@:2]2([C:1](=O)N(C(=[N+]2[H])N([H])[H])C([H])([H])[H])[C:3]([H])([H])[C:4]3(C(C3([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[c:3]2[c:4](c(c(nc2[H])[H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C@:3]2(C(=O)N(C(=[N+:4]2[H])N([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C@:2]2(C(=O)N(C(=[N+:1]2[H])N([H])[H])C([H])([H])[H])[C:3]([H])(C([H])([H])[H])[C:4]([H])([H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[c:3]2[c:4](c(c(c(c2[H])C([H])([H])[H])[H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C@:3]2(C(=O)N(C(=[N+:4]2[H])N([H])[H])C([H])([H])[H])C3(C(C(C(C(C3([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C@:3]2(C(=O)N(C(=[N+:4]2[H])N([H])[H])C([H])([H])[H])[C:2]3([C:1](C(C(C(C3([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[c:3]2[c:4](c(c(nc2[H])[H])Cl)[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[c:3]2[c:4](c(c(nc2[H])[H])F)[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C@:3]2(C(=O)N(C(=[N+:4]2[H])N([H])[H])C([H])([H])[H])C3(C(C(C3([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C@:3]2(C(=O)N(C(=[N+:4]2[H])N([H])[H])C([H])([H])[H])[C:2]3([C:1](C(C3([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C@@:3]2(C(=O)N(C(=[N+]2[H])N([H])[H])C([H])([H])[H])[c:4]3c(c(c(c(n3)[H])[H])[H])[H])[H])[H] ###
[H]c1c(c([c:4](c(c1[H])[H])[C@@:3]2(C(=O)N(C(=[N+]2[H])N([H])[H])C([H])([H])[H])[c:2]3c(c(c(c([n:1]3)[H])[H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C@:3]2(C(=O)N(C(=[N+:4]2[H])N([H])[H])C([H])([H])[H])C3(C(C3([H])[H])([H])[H])C([H])([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C@:2]2(C(=O)N(C(=[N+:1]2[H])N([H])[H])C([H])([H])[H])[C:3]3(C([C:4]3([H])[H])([H])[H])C([H])([H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[c:3]2c(c(c(c([n:4]2)[H])[H])[H])[H])[H])[H] ###
[H]c1[c:1]([c:2](c(nc1[H])[H])[O:3][C:4]([H])([H])[H])[H] ###
[H]c1c(c([c:2]([c:1](c1[H])[H])[C:3]([H])([H])[C@:4]([H])(C(=O)N(C([H])([H])[H])C([H])([H])[H])[N+]([H])([H])[H])[H])[H] ###
[H]c1c([c:2]([c:1](c(c1[H])Cl)[H])[C:3]([H])([H])[N:4]([H])C(=O)C([H])([H])[H])[H] ###
[H][C@@:3]1(C(C(C([N:4]1C(=O)C([H])([H])[H])([H])[H])([H])[H])([H])[H])[C:2](=[O:1])N([H])C([H])([H])[H] ###
[H]c1c(c(c(c(c1[H])Cl)[H])[C:4]([H])([H])[N:3]([H])[C:2](=O)[C@:1]2(C(C(C(N2C(=O)[C@@]([H])(C([H])([H])[H])[N+]([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])C([H])([H])[C@:3]([H])([C:2](=O)[N:1]2[C@@](C(C(C2([H])[H])([H])[H])([H])[H])([H])C(=O)N([H])C([H])([H])[H])[N+:4]([H])([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])C([H])([H])[C@]([H])([C:2](=[O:1])[N:3]2[C@@:4](C(C(C2([H])[H])([H])[H])([H])[H])([H])C(=O)N([H])C([H])([H])[H])[N+]([H])([H])[H])[H])[H] ###
[H]c1c(c([c:1](c(c1[H])[H])[C:2]([H])([H])[C@:3]([H])(C(=O)N2[C@@](C(C(C2([H])[H])([H])[H])([H])[H])([H])C(=O)N([H])C([H])([H])[H])[N+:4]([H])([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])Cl)[H])[C:2]([H])([H:1])[N:3]([H])[C:4](=O)[C@]2(C(C(C(N2C(=O)C([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H] ###
[H]c1c([c:2]([c:1](c(c1[H])I)[H])[C:3]([H])([H])[N:4]([H])C(=O)C([H])([H])[H])[H] ###
[H]c1c(c(c(c(c1[H])I)[H])[C:4]([H])([H])[N:3]([H])[C:2](=O)[C@:1]2(C(C(C(N2C(=O)[C@@]([H])(C([H])([H])[H])[N+]([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])I)[H])[C:2]([H])([H:1])[N:3]([H])[C:4](=O)[C@]2(C(C(C(N2C(=O)C([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C:3]([H])([H])[C:4]([H])([H])[H])[H])[H] ###
[H]c1c(c([c:2]([c:1](c1[H])[H])[C:3]([H])([H])[N:4]([H])C(=O)C([H])([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[C:4]([H])([H])[N:3]([H])[C:2](=O)[C@:1]2(C(C(C(N2C(=O)[C@@]([H])(C([H])([H])[H])[N+]([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])C([H])([H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C:2]([H])([H:1])[N:3]([H])[C:4](=O)[C@]2(C(C(C(N2C(=O)C([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c([c:2]([c:1](c(c1[H])F)[H])[C:3]([H])([H])[N:4]([H])C(=O)C([H])([H])[H])[H] ###
[H]c1c(c(c(c(c1[H])F)[H])[C:4]([H])([H])[N:3]([H])[C:2](=O)[C@:1]2(C(C(C(N2C(=O)[C@@]([H])(C([H])([H])[H])[N+]([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])F)[H])[C:2]([H])([H:1])[N:3]([H])[C:4](=O)[C@]2(C(C(C(N2C(=O)C([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1Cl)[H])[C:3]([H])([H])[N:4]([H])C(=O)C([H])([H])[H])Cl)[H] ###
[H]c1c(c(c(c(c1Cl)[H])[C:4]([H])([H])[N:3]([H])[C:2](=O)[C@:1]2(C(C(C(N2C(=O)C([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c(c1Cl)[H])[C:2]([H])([H:1])[N:3]([H])[C:4](=O)[C@]2(C(C(C(N2C(=O)C([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c(c1[H])[H])C([H])([H])[C@]([H])([C:2](=[O:1])[N:3]2[C@@:4](C(C(C2([H])[H])([H])[H])([H])[H])([H])C(=O)N([H])C([H])([H])c3c(c(c(c(c3Cl)[H])[H])Cl)[H])[N+]([H])([H])[H])[H])[H] ###
[H]c1c(c([c:2]([c:1](c1C([H])([H])[H])[H])[C:3]([H])([H])[N:4]([H])C(=O)C([H])([H])[H])C([H])([H])[H])[H] ###
[H]c1c(c(c(c(c1C([H])([H])[H])[H])[C:4]([H])([H])[N:3]([H])[C:2](=[O:1])[C@]2(C(C(C(N2C(=O)[C@@]([H])(C([H])([H])[H])[N+]([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])C([H])([H])[H])[H] ###
[H]c1c(c([c:1](c(c1C([H])([H])[H])[H])[C:2]([H])([H])[N:3]([H:4])C(=O)[C@]2(C(C(C(N2C(=O)C([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])C([H])([H])[H])[H] ###
[H]c1c(c([c:1]([c:2](c1[H])[C:3]([H])([H])[N:4]([H])C(=O)C([H])([H])[H])[H])C([H])([H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[C:2]([H])([H:1])[N:3]([H])[C:4](=O)[C@]2(C(C(C(N2C(=O)C([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])C([H])([H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C:4]([H])([H])[N:3]([H])[C:2](=O)[C@:1]2(C(C(C(N2C(=O)[C@@]([H])(C([H])([H])[H])[N+]([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])C([H])([H])[C@]([H])([C:2](=[O:1])[N:3]2[C@@:4](C(C(C2([H])[H])([H])[H])([H])[H])([H])C(=O)N([H])C([H])([H])c3c(c(c(c(c3[H])[H])[H])[H])[H])[N+]([H])([H])[H])[H])[H] ###
[H]c1c(c(c([c:2]([c:1]1C([H])([H])[H])[C:3]([H])([H])[N:4]([H])C(=O)C([H])([H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c(c1C([H])([H])[H])[C:4]([H])([H])[N:3]([H])[C:2](=O)[C@:1]2(C(C(C(N2C(=O)[C@@]([H])(C([H])([H])[H])[N+]([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c(c1C([H])([H])[H])[C:2]([H])([H:1])[N:3]([H])[C:4](=O)[C@]2(C(C(C(N2C(=O)C([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])Cl)[H] ###
[H]c1c(c(c([c:2]([c:1]1F)[C:3]([H])([H])[N:4]([H])C(=O)C([H])([H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c(c1F)[C:4]([H])([H])[N:3]([H])[C:2](=O)[C@:1]2(C(C(C(N2C(=O)[C@@]([H])(C([H])([H])[H])[N+]([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c(c1F)[C:2]([H])([H:1])[N:3]([H])[C:4](=O)[C@]2(C(C(C(N2C(=O)C([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])Cl)[H] ###
[H]c1c([c:2]([c:1](c(c1[H])Br)[H])[C:3]([H])([H])[N:4]([H])C(=O)C([H])([H])[H])[H] ###
[H]c1c(c(c(c(c1[H])Br)[H])[C:4]([H])([H])[N:3]([H])[C:2](=O)[C@:1]2(C(C(C(N2C(=O)[C@@]([H])(C([H])([H])[H])[N+]([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])Br)[H])[C:2]([H])([H:1])[N:3]([H])[C:4](=O)[C@]2(C(C(C(N2C(=O)C([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H] ###
[H][c:1]1c(c(c(c([c:2]1[O:3][C:4]2=C(c3c(nc(nc3N(C2=O)C([H])([H])[H])[H])[H])[H])F)[H])F)[H] ###
[H]c1c(c(c(c([c:4]1[O:3][C:2]2=[C:1](c3c(nc(nc3N(C2=O)C([H])([H])[H])[H])[H])[H])F)[H])F)[H] ###
[H]c1c2c(n[c:2]([n:1]1)[N:3]([H])[C:4]3(C(C(OC(C3([H])[H])([H])[H])([H])[H])([H])[H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(n[c:4](n1)[N:3]([H])[C:2]3([C:1](C(OC(C3([H])[H])([H])[H])([H])[H])([H])[H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(nc(n1)[H])[N:4](C(=O)C(=C2[H])[H])[C:3]([H])([H])[C:2]([H])([H])[C:1]([H])([H])O[H] ###
[H]c1c2c(nc(n1)[H])N(C(=O)C(=C2[H])[H])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[O:4][H] ###
[H]c1c2[c:4](nc(n1)[H])[N:3](C(=O)C(=C2[H])OC([H])([H])[H])[C:2]([H])([H])[C:1]([H])([H])C([H])([H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[O:3][C:4]2=C(c3c(nc(nc3N(C2=O)C([H])([H])[H])[H])[H])[H])[H])[H] ###
[H]c1c(c([c:4](c(c1[H])[H])[O:3][C:2]2=[C:1](c3c(nc(nc3N(C2=O)C([H])([H])[H])[H])[H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])F)[S:3][C:4]2=C(c3c(nc(nc3N(C2=O)C([H])([H])[H])[H])[H])[H])[H])[H] ###
[H]c1c(c([c:4](c(c1[H])F)[S:3][C:2]2=[C:1](c3c(nc(nc3N(C2=O)C([H])([H])[H])[H])[H])[H])[H])[H] ###
[H]c1c2c(nc(n1)[H])[N:1](C(=O)C(=C2[H])[H])[C:2]([H])([H])[C@@:3]([H])(C([H])([H])O[H])[O:4][H] ###
[H]c1c2c(nc(n1)[H])N(C(=O)C(=C2[H])[H])[C:4]([H])([H])[C@@:3]([H])([C:2]([H])([H])[O:1][H])O[H] ###
[H]c1c2c(nc(n1)[H])[N:3]([C:4](=O)C(=C2[H])OC([H])([H])[H])[C:2]([H])([H])[C@:1]([H])(C([H])([H])[H])O[H] ###
[H]c1c2c(n[c:2]([n:1]1)[N:3]([H])[C:4]([H])([H])C([H])([H])S(=O)(=O)C([H])([H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(nc(n1)[N:1]([H])[C:2]([H])([H])[C:3]([H])([H])[S:4](=O)(=O)C([H])([H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(n[c:4](n1)[N:3]([H])[C:2]([H])([H])[C:1]([H])([H])S(=O)(=O)C([H])([H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]C([H])([H])N([H])[C:1]([H])([H])[C:2]([H])([H])[S:3](=[O:4])(=O)C([H])([H])[H] ###
[H]c1c(c(c(c([c:4]1[O:3][C:2]2=[C:1](c3c(nc(nc3N(C2=O)C4(C(C(S(=O)(=O)C(C4([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H])[H])F)[H])F)[H] ###
[H]c1c2[c:4](nc(n1)[H])[N:3](C(=O)C(=C2[H])OC([H])([H])[H])[C:2]3([C:1](C(S(=O)(=O)C(C3([H])[H])([H])[H])([H])[H])([H])[H])[H] ###
[H]c1c2c([n:1][c:2](n1)[N:3]([H])[C:4](C([H])([H])[H])(C([H])([H])[H])C([H])([H])O[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(nc(n1)[N:4]([H])[C:3](C([H])([H])[H])(C([H])([H])[H])[C:2]([H])([H])[O:1][H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(n[c:4](n1)[N:3]([H])[C:2]([C:1]([H])([H])[H])(C([H])([H])[H])C([H])([H])O[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(n[c:2]([n:1]1)[N:3]([H])[C:4]([H])(C([H])([H])[H])C([H])([H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(n[c:4](n1)[N:3]([H])[C:2]([H])([C:1]([H])([H])[H])C([H])([H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(nc(n1)[N:4]([H])[C@@:3]([H])(C([H])([H])[H])[C:2]([H])([H])[N:1]3N=C(N=N3)[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(n[c:4](n1)[N:3]([H])[C@@:2]([H])([C:1]([H])([H])[H])C([H])([H])N3N=C(N=N3)[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]C1=[N:4][N:3](N=N1)[C:2]([H])([H])[C@:1]([H])(C([H])([H])[H])N([H])C([H])([H])[H] ###
[H]c1[c:1]([c:2](c(c(c1[H])F)[H])[O:3][C:4]2=C(c3c(nc(nc3N(C2=O)C([H])([H])[H])[H])[H])[H])[H] ###
[H]c1c([c:4](c(c(c1[H])F)[H])[O:3][C:2]2=[C:1](c3c(nc(nc3N(C2=O)C([H])([H])[H])[H])[H])[H])[H] ###
[H]c1c2c(n[c:2]([n:1]1)[N:3]([H])[C:4]([H])([H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2[c:4](nc(n1)[H])[N:3](C(=O)C(=C2[H])OC([H])([H])[H])[C:2]([H])([H])[C:1]#N ###
[H]c1c2c(nc(n1)[H])[N:1](C(=O)C(=C2[H])[H])[C:2]([H])([H])[C:3](C([H])([H])[H])(C([H])([H])[H])[O:4][H] ###
[H]c1c2c(nc(n1)[H])[N:3]([C:4](=O)C(=C2[H])OC([H])([H])[H])[C:2]([H])([H])[C:1](C([H])([H])[H])(C([H])([H])[H])O[H] ###
[H]c1c(c(c(c(c1OC2=C(c3c(n[c:2]([n:1]c3N(C2=O)C([H])([H])[H])[N:3]([H])[C:4]([H])(C([H])([H])[H])C([H])([H])[H])[H])[H])F)[H])F)[H] ###
[H]c1c(c(c(c([c:4]1[O:3][C:2]2=[C:1](c3c(nc(nc3N(C2=O)C4(C(C(N(C(C4([H])[H])([H])[H])[H])([H])[H])([H])[H])[H])[H])[H])[H])F)[H])F)[H] ###
[H]c1c2[c:4](nc(n1)[H])[N:3](C(=O)C(=C2[H])OC([H])([H])[H])[C:2]3([C:1](C(N(C(C3([H])[H])([H])[H])[H])([H])[H])([H])[H])[H] ###
[H]c1c2[c:4](nc(n1)[H])[N:3](C(=O)C(=C2[H])OC([H])([H])[H])[C:2]([H])([H])[C:1]([H])([H])[H] ###
[H]c1c2c(n[c:2]([n:1]1)[N:3]([H])[C@@:4]([H])(C([H])([H])[H])C([H])([H])O[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(nc(n1)[N:4]([H])[C:3]([H])(C([H])([H])O[H])[C:2]([H:1])([H])O[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(n[c:4](n1)[N:3]([H])[C:2]([H])([C:1]([H])([H])O[H])C([H])([H])O[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(n[c:2]([n:1]1)[N:3]([H])[C:4]3(C(C(S(=O)(=O)C(C3([H])[H])([H])[H])([H])[H])([H])[H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(n[c:4](n1)[N:3]([H])[C:2]3([C:1](C(S(=O)(=O)C(C3([H])[H])([H])[H])([H])[H])([H])[H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H][c:1]1c(c(c(c([c:2]1[O:3][C:4]2=C(c3c(nc(nc3N(C2=O)[H])[H])[H])[H])F)[H])F)[H] ###
[H]c1c(c(c(c([c:4]1[O:3][C:2]2=[C:1](c3c(nc(nc3N(C2=O)[H])[H])[H])[H])F)[H])F)[H] ###
[H]c1c2c(n[c:2]([n:1]1)[N:3]([H])[C:4]3(C(C(OC(C3([H])[H])([H])[H])([H])[H])([H])[H])[H])N(C(=O)C(=C2[H])[H])[H] ###
[H]c1c2c(n[c:4](n1)[N:3]([H])[C:2]3([C:1](C(OC(C3([H])[H])([H])[H])([H])[H])([H])[H])[H])N(C(=O)C(=C2[H])[H])[H] ###
[H]c1c2c(nc(n1)[N:4]([H])[C@@:3]([H])(C([H])([H])[H])[C:2]([H])([H])[S:1](=O)(=O)C([H])([H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(n[c:4](n1)[N:3]([H])[C@@:2]([H])([C:1]([H])([H])[H])C([H])([H])S(=O)(=O)C([H])([H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H][C@:1](C([H])([H])[H])([C:2]([H])([H])[S:3](=[O:4])(=O)C([H])([H])[H])N([H])C([H])([H])[H] ###
[H]c1c2c(nc(n1)[H])[N:4](C(=O)C(=C2[H])[H])[C:3]([H])([H])[C:2]([H])([H])[C:1]([H])([H])S(=O)(=O)C([H])([H])[H] ###
[H]c1c2c(nc(n1)[H])N(C(=O)C(=C2[H])[H])[C:1]([H])([H])[C:2]([H])([H])[C:3]([H])([H])[S:4](=O)(=O)C([H])([H])[H] ###
[H]C([H])([H])[C:1]([H])([H])[C:2]([H])([H])[S:3](=[O:4])(=O)C([H])([H])[H] ###
[H]c1c2c([n:1][c:2](n1)[N:3]([H])[C@@:4]([H])(C([H])([H])[H])C([H])([H])N3N=C(N=N3)[H])N(C(=O)C(=C2[H])O[H])C([H])([H])[H] ###
[H]c1c(c(c([c:1]([c:2]1[C:3]([H])([H])[C:4]2=C(c3c(nc(nc3N(C2=O)C([H])([H])[H])[H])[H])[H])F)[H])F)[H] ###
[H]c1c(c(c(c([c:4]1[C:3]([H])([H])[C:2]2=[C:1](c3c(nc(nc3N(C2=O)C([H])([H])[H])[H])[H])[H])F)[H])F)[H] ###
[H]c1c(c(c([c:2]([c:1]1[H])[O:3][C:4]2=C(c3c(nc(nc3N(C2=O)C([H])([H])[H])[H])[H])[H])F)[H])[H] ###
[H]c1c(c(c([c:4](c1[H])[O:3][C:2]2=[C:1](c3c(nc(nc3N(C2=O)C([H])([H])[H])[H])[H])[H])F)[H])[H] ###
[H]c1c(c(c([c:2]([c:1]1[H])[C:3]2=[C:4](c3c(nc(nc3N(C2=O)C([H])([H])[H])[H])[H])[H])Cl)[H])[H] ###
[H]c1c(c(c(c(c1[H])C2=C(c3c([n:1][c:2](nc3N(C2=O)C([H])([H])[H])[N:3]([H])[C:4]4(C(C(OC(C4([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H])Cl)[H])[H] ###
[H]c1c2c(n[c:2]([n:1]1)[N:3]([H])[C@:4]3(C(C(OC3([H])[H])([H])[H])([H])[H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(n[c:4](n1)[N:3]([H])[C@:2]3([C:1](C(OC3([H])[H])([H])[H])([H])[H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H][c:1]1c(c(c(c([c:2]1[O:3][C:4]2=C(c3c(nc(nc3N(C2=O)C([H])([H])[H])[H])[H])[H])[H])[H])F)[H] ###
[H]c1c(c(c(c([c:4]1[O:3][C:2]2=[C:1](c3c(nc(nc3N(C2=O)C([H])([H])[H])[H])[H])[H])[H])[H])F)[H] ###
[H]c1c(c(c(c(c1OC2=C(c3c(n[c:2]([n:1]c3N(C2=O)C([H])([H])[H])[N:3]([H])[C:4]4(C(C(N(C(C4([H])[H])([H])[H])C(=O)C([H])([H])[H])([H])[H])([H])[H])[H])[H])[H])F)[H])F)[H] ###
[H]c1c2c(n[c:4](n1)[N:3]([H])[C:2]3([C:1](C(N(C(C3([H])[H])([H])[H])C(=O)C([H])([H])[H])([H])[H])([H])[H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(n[c:2]([n:1]1)[N:3]([H])[C:4]([H])([H])C([H])([H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(nc(n1)[N:1]([H])[C:2]([H])([H])[C:3](C([H])([H])[H])(C([H])([H])[H])[O:4][H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(n[c:4](n1)[N:3]([H])[C:2]([H])([H])[C:1](C([H])([H])[H])(C([H])([H])[H])O[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c(c([c:1]([c:2](c1[H])[C:3]([H])([H])[C:4]2=C(c3c(nc(nc3N(C2=O)C([H])([H])[H])[H])[H])[H])F)[H])[H] ###
[H]c1c(c(c([c:4](c1[H])[C:3]([H])([H])[C:2]2=[C:1](c3c(nc(nc3N(C2=O)C([H])([H])[H])[H])[H])[H])F)[H])[H] ###
[H]c1c2c(nc(n1)[H])[N:1](C(=O)C(=C2[H])[H])[C:2]([H])([H])[C:3]([H])([H])[S:4](=O)(=O)C([H])([H])[H] ###
[H]c1c2c(nc(n1)[H])N(C(=O)C(=C2[H])[H])[C:1]([H])([H])[C:2]([H])([H])[S:3](=[O:4])(=O)C([H])([H])[H] ###
[H]c1c2[c:4](nc(n1)[H])[N:3](C(=O)C(=C2[H])OC([H])([H])[H])[C:2]([H])([H])[C:1]([H])([H])S(=O)(=O)C([H])([H])[H] ###
[H]c1c2c([n:1][c:2](n1)[N:3]([H])[C:4]3(C(C(C(C(C3([H])[H])([H])[H])([H])O[H])([H])[H])([H])[H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c2c(n[c:4](n1)[N:3]([H])[C:2]3([C:1](C(C(C(C3([H])[H])([H])[H])([H])O[H])([H])[H])([H])[H])[H])N(C(=O)C(=C2[H])[H])C([H])([H])[H] ###
[H]c1c(c(c(c([c:4]1[O:3][C:2]2=[C:1](c3c(nc(nc3N(C2=O)C4(C(C4([H])[H])([H])[H])[H])[H])[H])[H])F)[H])F)[H] ###
[H]c1c2[c:4](nc(n1)[H])[N:3](C(=O)C(=C2[H])OC([H])([H])[H])[C:2]3([C:1](C3([H])[H])([H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])Cl)[C:3](=[O:4])N([H])c2c(c(nc(c2[H])[H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c(c1[H])Cl)[C:4](=O)[N:3]([H])[c:2]2[c:1](c(nc(c2[H])[H])[H])[H])Cl)[H] ###
[H]c1c(c(c(c(c1[H])Cl)[C:2](=[O:1])[N:3]([H])[c:4]2c(c(nc(c2[H])[H])[H])[H])Cl)[H] ###
[H]c1c(c([n:1][c:2](c1[H])[N:3]([H])[C:4](=O)C([H])([H])[H])[H])[H] ###
[H]c1c(n[c:4](c(c1N([H])C(=O)[H])[H])[N:3]([H])[C:2](=O)[C:1]([H])([H])[H])[H] ###
[H]c1c(c([n:1][c:2](c1[H])[N:3]([H:4])C(=O)[C@@]2([C@@](C2([H])[H])([H])C([H])([H])[H])[H])[H])[H] ###
[H]c1c(c(n[c:4](c1[H])[N:3]([H])[C:2](=O)[C@@:1]2([C@@](C2([H])[H])([H])C([H])([H])[H])[H])[H])[H] ###
[H]c1c(c(nc(c1[H])N([H])[C:2](=[O:1])[C@@:3]2([C@@]([C:4]2([H])[H])([H])C([H])([H])[H])[H])[H])[H] ###
[H]c1c(c(nc(c1[H])N([H])[C:2](=[O:1])[C@@:3]2([C@@]([C:4]2([H])[H])([H])C#N)[H])[H])[H] ###
[H]c1c(c(nc(c1[H])N([H])[C:2](=[O:1])[C:3]([H])([H])[O:4][H])[H])[H] ###
[H]c1c(c(n[c:4](c1[H])[N:3]([H])[C:2](=[O:1])C([H])([H])O[H])[H])[H] ###
[H]c1c(c([n:1][c:2](c1[H])[N:3]([H])[C:4](=O)C2(C(C2([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(nc(c1[H])N([H])[C:2](=[O:1])[C:3]2([C:4](C2([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(n[c:4](c1[H])[N:3]([H])[C:2](=[O:1])C2(C(C2([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c([n:1][c:2](c1[H])[N:3]([H])[C:4](=O)OC([H])([H])[H])[H])[H] ###
[H]c1c(c(nc(c1[H])N([H])[C:2](=[O:1])[O:3][C:4]([H])([H])[H])[H])[H] ###
[H]c1c(n[c:4](c(c1N([H])C(=O)[H])[H])[N:3]([H])[C:2](=O)[O:1]C([H])([H])[H])[H] ###
[H]c1c(c(nc(c1[H])N([H])[C:2](=[O:1])[C:3]([H])(C([H])([H])[H])[C:4]([H])([H])[H])[H])[H] ###
[H]c1c(c(n[c:4](c1[H])[N:3]([H])[C:2](=O)[C:1]([H])(C([H])([H])[H])C([H])([H])[H])[H])[H] ###
[H]c1c([c:1]([c:2](c(c1[H])[H])[C:3](=[O:4])N([H])c2c(c(c(c(n2)[H])[H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C:4](=O)[N:3]([H])[c:2]2c(c(c(c([n:1]2)[H])[H])[H])[H])[H])[H] ###
[H]c1c(c(c(c(c1[H])[H])[C:2](=[O:1])[N:3]([H])[c:4]2c(c(c(c(n2)[H])[H])[H])[H])[H])[H] ###
[H]c1c(c(nc(c1[H])N([H])[C:2](=[O:1])[C:3]([H])([H])[C:4]2(C(C2([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(nc(c1[H])[N:3]([H:4])[C:2](=[O:1])C([H])([H])C2(C(C2([H])[H])([H])[H])[H])[H])[H] ###
[H][C:1]1(C([C:2]1([H])[C:3]([H])([H])[C:4](=O)N([H])C([H])([H])[H])([H])[H])[H] ###
[H]c1c(c(nc(c1[H])N([H])[C:2](=[O:1])[C:3](C([H])([H])[H])(C([H])([H])[H])[C:4]([H])([H])[H])[H])[H] ###
[H]c1c(c(n[c:4](c1[H])[N:3]([H])[C:2](=O)[C:1](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[H])[H] ###
[H]c1c(c([n:1][c:2](c1[H])[N:3]([H])[C:4](=O)[C@@]2([C@@](C2([H])[H])([H])Cl)[H])[H])[H] ###
[H]c1c(c(nc(c1[H])N([H])[C:2](=[O:1])[C@@:3]2([C@@]([C:4]2([H])[H])([H])Cl)[H])[H])[H] ###
[H]c1c(c(n[c:4](c1[H])[N:3]([H])[C:2](=[O:1])[C@@]2([C@@](C2([H])[H])([H])Cl)[H])[H])[H] ###
[H]c1c(c([n:1][c:2](c1[H])[N:3]([H])[C:4](=O)C2(C(C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(nc(c1[H])N([H])[C:2](=[O:1])[C:3]2([C:4](C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(n[c:4](c1[H])[N:3]([H])[C:2](=[O:1])C2(C(C(C(C2([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c([n:1][c:2](c1[H])[N:3]([H])[C:4](=O)C2(C(C(C2([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(nc(c1[H])N([H])[C:2](=[O:1])[C:3]2([C:4](C(C2([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c(n[c:4](c1[H])[N:3]([H])[C:2](=[O:1])C2(C(C(C2([H])[H])([H])[H])([H])[H])[H])[H])[H] ###
[H]c1c(c([n:1][c:2](c1[H])[N:3]([H])[C:4](=O)[C@@]2([C@@](C2([H])[H])([H])F)[H])[H])[H] ###
[H]c1c(c(nc(c1[H])N([H])[C:2](=[O:1])[C@@:3]2([C@@]([C:4]2([H])[H])([H])F)[H])[H])[H] ###
[H]c1c(c(n[c:4](c1[H])[N:3]([H])[C:2](=[O:1])[C@@]2([C@@](C2([H])[H])([H])F)[H])[H])[H] ###
[H]c1c(c(nc(c1[H])N([H])[C:2](=[O:1])[C:3]([H])([H])[C:4]([H])([H])[H])[H])[H] ###
[H]c1c(c(n[c:4](c1[H])[N:3]([H])[C:2](=O)[C:1]([H])([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c([n:1][c:2](c1[H])[N:3]([H])[C:4](=O)N([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c(n[c:4](c1[H])[N:3]([H])[C:2](=[O:1])N([H])C([H])([H])[H])[H])[H] ###
[H]c1c(c(nc(c1[H])N([H])[C:2](=[O:1])[N:3]([H])[C:4]([H])([H])C([H])([H])[H])[H])[H] ###
[H][C:1]([H])([H])[C:2]([H])([H])[N:3]([H:4])C(=O)N([H])C([H])([H])[H] ###
[CH3:1][CH2:2][CH2:3][NH+:4]1CCCC1 ###
[CH3:1][CH2:4][CH2:3][CH3:2] ###
[H:1][CH2:2][C@:3]([H:4])(c1ccccc1)C(=O)N(C)C ###
[H:4][CH2:3][CH2:2][C:1]1(COC1)C ###
[CH2:3]([CH2:2][OH:4])[OH:1] ###
[H:4][CH2:3][C@H:2](CO)[OH:1] ###
[H:4][CH2:3][C@@H:2](c1ccccc1)[F:1] ###
C1C[C:2]1([CH2:3][OH:4])[OH:1] ###
c1cc[c:4](cc1)[CH2:3][c:2]2[cH:1]cccc2 ###
[CH3:4][CH2:3][c:2]1[cH:1]ccc(=O)[nH]1 ###
[H:4][CH2:3][C:2](=[O:1])Nc1ccccn1 ###
[H:4][CH2:3][c:2]1[cH:1]cnn1c2c(cccn2)OC ###
c1[cH:1][c:2](c(=O)[nH]c1)[CH:3]2C=CCC=[CH:4]2 ###
CC(=O)[NH:4][CH2:3][c:2]1ncc[n:1]1C ###
[H:4][C:3](C)(C)[c:2]1ncc[s:1]1 ###
CC(=O)[NH:4][C:3]1(CC1)[c:2]2[n:1]ccn2C ###
[H:4][C:3]1(CC1)[c:2]2cccc[cH:1]2 ###
c1c[cH:1][c:2](cc1)[C:3]2(CC2)[NH:4]c3ccccc3 ###
c1c[n:4][c:3](nc1)[CH:2]2[CH2:1]C2 ###
C[O:4][C:1](=O)[CH:2]1[CH2:3]C1 ###
Cc1ccccc1c2ccc[cH:4][c:3]2[c:2]3cccc[cH:1]3 ###
Cc1cc[cH:1][cH:2][c:3]1[N:4]2CC[NH2+]CC2 ###
c1cc[c:1](cc1)/[CH:2]=[CH:3]\[c:4]2ccccc2 ###
C[CH2:4]/[CH:2]=[CH:3]\[CH3:1] ###
C[NH:4][C:3](=O)[c:2]1[cH:1]cccn1 ###
C[C:3](=[O:4])[c:2]1[cH:1]ccc(=O)[nH]1 ###
c1c[c:1](c(=O)[nH]c1)[CH2:2][N:3]2[CH2:4]C[NH2+]CC2 ###
C[CH2:4][CH2:3][NH+:2]1CCC[CH2:1]1 ###
c1cc[c:1](cc1)[CH2:2][N:3]2[CH2:4]CCCC2=O ###
C[C:4](=O)[NH:3][C:2]1(CC1)[c:1]2nccn2C ###
CN[C:1](=O)[NH:2][CH:4]1CO[CH2:3]1 ###
Cc1cccc2c1[n:2]([cH:1]cc2=O)[CH:3]3C[CH2:4]3 ###
CO[c:1]1ccc[c:3](=[O:4])[nH:2]1 ###
C[C@@H]1CC[CH2:4][N@:3]1[c:2]2[cH:1]cccc2 ###
[H:4][N:3](c1ccccn1)[C:2](=[O:1])c2ccccc2 ###
CNC(=O)c1c([cH:1][cH:2][n:3]1[CH3:4])O ###
c1c[cH:1][c:2](c(c1)C2C=CNC=C2)[N+:3](=O)[O-:4] ###
c1c[n:4][c:3]([n:2][cH:1]1)n2cccn2 ###
c1c[c:4]([c:3]([n:2][cH:1]1)C2CCCC2)F ###
[H:4][O:3][CH2:2][CH2:1]O ###
CN[C:1](=O)[CH2:2][O:4][CH3:3] ###
[CH3:1][O:4][CH2:3][CH2:2]O ###
c1cc[c:1](cc1)[O:2][CH:3]2[CH2:4]CCCC2 ###
C[C:1](=O)[O:2][CH:3]1[CH2:4]C1 ###
[H:4][O:3][C:2]1(CC1)[CH2:1]O ###
C[c:1]1cccn[c:2]1[O:3][CH3:4] ###
[H:4][O:3][c:2]1[cH:1]cccc1Oc2ccccc2 ###
[CH3:4][O:3][C:1](=O)[C:2]1(CC1)F ###
c1cnc(nc1)[c:3]2[n:4]c[cH:1][o:2]2 ###
c1ccnc(c1)N[c:3]2[n:4]c[cH:1][s:2]2 ###
c1cc[c:1](cc1)[CH2:2][S:3](=O)(=O)[c:4]2ccccc2 ###
[H:4][CH2:3][S:2](=O)(=O)[C@H:1](C)c1ccccc1 ###
[CH3:1][C@H:2](c1ccccc1)[S:3](=O)(=O)[CH3:4] ###
C[S:3](=N)(=[NH:4])[c:2]1[cH:1]cccc1 ###
Cc1cccc[c:4]1[S:3](=O)(=O)[c:2]2cccc[c:1]2C ###
c1cc([c:1]2c(c1)[n:4][o:3][n:2]2)C3C=CNC=C3 ###
Cc1ccccc1[c:1]2[n-:2][n:3][n:4]n2 ###
c1ccnc(c1)c2[n-:1][n:2][n:3][n:4]2 ###
[H:4][N:3](c1ccccc1)[S:2](=O)(=O)[CH3:1] ###
[H:4][N:3](c1ccccc1)[S:2](=O)(=O)[c:1]2ccccc2 ###
C[CH2:4][S:3](=O)(=O)[N:2]([CH3:1])C ###
[CH3:4][NH:3][S:2](=O)(=O)[c:1]1ccccc1 ###
C[N:2]([CH3:1])[S:3](=O)(=[O:4])c1ccccn1 ###
C[N@@:2]([c:1]1ccccc1)[S:3](=O)(=O)[CH3:4] ###
c1cc[c:3]([c:2](c1)[C:1]#[N:4])NC(=O)Nc2ccccn2 ###
#[H]c1c([c:1]([c:2](c(c1[H])[H])[O:3][c:4]2c(c(c(c(c2[H])[H])[H])[H])[H])[H])[H]
#c1cc[c:4](cc1)[CH2:3][c:2]2[cH:1]cccc2
ds1.list_specifications()
Description | |
---|---|
Name | |
default | Standard OpenFF optimization quantum chemistry... |
openff-1.0.0 | default openff-1.0.0 spec |
gaff-2.11 | default gaff-2.11 spec |
ani2x | ANI2x ML potential. |
gfn2xtb | GFN2xtb standard spec. |
gfn1xtb | GFN1xtb standard spec. |
gfnff | GFNff The xtb forcefield spec. |
ani2x-v2 | ANI2x ML potential. With a higher maxiter. |
ds2.list_specifications()
Description | |
---|---|
Name | |
default | Standard OpenFF torsiondrive specification. |
ds1.status(['default'])
default | |
---|---|
COMPLETE | 481 |
ds1.status(["default"], collapse=False, status="COMPLETE").head()
default | |
---|---|
[H]c1[c:1]([c:2](c(c(c1[H])N([H])C(=O)[H])[H])[C:3]2=C(C(=C([S:4]2)[H])OC([H])([H])[H])Br)[H] | COMPLETE |
[H]c1c([c:1]([c:2](c(c1[H])[H])[C:3](=[O:4])N([H])c2c(c(c(c(c2[H])[H])[H])[H])[H])[H])[H] | COMPLETE |
[H]c1c(c(c(c(c1[H])[H])[C:4](=O)[N:3]([H])[c:2]2[c:1](c(c(c(c2[H])C3=C(C(=C(S3)[H])[H])Br)[H])[H])[H])[H])[H] | COMPLETE |
[H]c1c(c(c(c(c1[H])[H])C2=C([C:2](=[C:1](S2)C(=O)[O-])[O:3][C:4]([H])([H])C(=O)[O-])Br)[H])[H] | COMPLETE |
[H]C1=C(C(=[C:2]([S:1]1)[C:3](=O)[O-:4])OC([H])([H])[H])Br | COMPLETE |
Chem.MolFromSmiles('[H]c1c([c:1]([c:2](c(c1[H])[H])[O:3][c:4]2c(c(c(c(c2[H])[H])[H])[H])[H])[H])[H]')
ds1.visualize(['[H]c1c([c:1]([c:2](c(c1[H])[H])[O:3][c:4]2c(c(c(c(c2[H])[H])[H])[H])[H])[H])[H]'], "default", units="kJ / mol" )
Chem.MolFromSmiles('c1cc[c:4](cc1)[CH2:3][c:2]2[cH:1]cccc2')
ds2.visualize(['c1cc[c:4](cc1)[CH2:3][c:2]2[cH:1]cccc2'], "default", units="kJ / mol")