[
  {
    "molid": "mol32197",
    "smiles": "COc1ccc(-c2csc(NC(=O)C[n+]3cccc(/C=N/O)c3)n2)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc(-c2csc(NC(=O)C[n+]3cccc(/C=N/[O-])c3)n2)cc1",
        "std_free_energy": -2.5142593383789062,
        "relative_population": 0.12638849355596676
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1ccc(-c2csc([N-]C(=O)C[n+]3cccc(/C=N/O)c3)n2)cc1",
        "std_free_energy": -4.444553375244141,
        "relative_population": 0.8710108924351614
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COc1ccc(-c2csc([N-]C(=O)C[n+]3cccc(/C=N/[O-])c3)n2)cc1",
        "std_free_energy": -2.108471155166626,
        "relative_population": 0.9452681638399523
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]