[
  {
    "molid": "mol12052",
    "smiles": "Oc1ccc(N=Nc2nc(-c3ccccc3)cs2)c(O)c1",
    "microspecies": [
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "Oc1ccc(N=Nc2nc(-c3ccccc3)cs2)c(O)c1",
        "std_free_energy": -5.7143988609313965,
        "relative_population": 0.9999738500367847
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1cc(O)ccc1N=Nc1nc(-c2ccccc2)cs1",
        "std_free_energy": -2.8202192783355713,
        "relative_population": 0.34012248939479506
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "[O-]c1ccc(N=Nc2nc(-c3ccccc3)cs2)c(O)c1",
        "std_free_energy": -3.4829249382019043,
        "relative_population": 0.6598492999394181
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ccc(N=Nc2nc(-c3ccccc3)cs2)c([O-])c1",
        "std_free_energy": 6.981424331665039,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]