[
  {
    "molid": "mol7608",
    "smiles": "Nc1nc(O)nc(O)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1nc(O)nc(O)n1",
        "std_free_energy": -5.635498523712158,
        "relative_population": 0.999964762400178
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(O)nc(O)[nH+]1",
        "std_free_energy": 4.986955642700195,
        "relative_population": 0.5491879078375894
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1nc(O)nc(O)n1",
        "std_free_energy": 6.09058952331543,
        "relative_population": 0.18214567431781228
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(O)[nH+]c(O)n1",
        "std_free_energy": 5.705510139465332,
        "relative_population": 0.26770514218739994
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1nc([O-])nc(O)n1",
        "std_free_energy": -2.9173691272735596,
        "relative_population": 0.9999853720789876
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1nc([O-])nc([O-])n1",
        "std_free_energy": 9.687034606933594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]