[
  {
    "molid": "mol12283",
    "smiles": "Oc1ccc(-c2ccccc2)cc1N=Nc1c(O)ccc2ccccc12",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "Oc1ccc(-c2ccccc2)cc1N=Nc1c(O)ccc2ccccc12",
        "std_free_energy": -5.482122898101807,
        "relative_population": 0.9981449666401399
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1ccc2ccccc2c1N=Nc1cc(-c2ccccc2)ccc1O",
        "std_free_energy": -2.9701709747314453,
        "relative_population": 0.4277051506630303
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "[O-]c1ccc(-c2ccccc2)cc1N=Nc1c(O)ccc2ccccc12",
        "std_free_energy": -3.261354923248291,
        "relative_population": 0.5722740622135479
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ccc(-c2ccccc2)cc1N=Nc1c([O-])ccc2ccccc12",
        "std_free_energy": 9.10348892211914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]