[
  {
    "molid": "mol12074",
    "smiles": "Oc1ccccc1N=Nc1c(O)ccc2ccccc12",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "Oc1ccccc1N=Nc1c(O)ccc2ccccc12",
        "std_free_energy": -5.83349609375,
        "relative_population": 0.9974276606054687
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccccc1N=Nc1c(O)ccc2ccccc12",
        "std_free_energy": -3.216063976287842,
        "relative_population": 0.442269457133679
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1ccc2ccccc2c1N=Nc1ccccc1O",
        "std_free_energy": -3.4479446411132812,
        "relative_population": 0.5576881820617768
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ccccc1N=Nc1c([O-])ccc2ccccc12",
        "std_free_energy": 8.134200096130371,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]