[
  {
    "molid": "mol9001",
    "smiles": "O=c1nc[nH][nH]c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1nc[nH][nH]c1=O",
        "std_free_energy": -4.619198799133301,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1nc[n-][nH]c1=O",
        "std_free_energy": -6.522775173187256,
        "relative_population": 0.9815058486602498
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1nc[n-][n-]c1=O",
        "std_free_energy": 4.565874099731445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.07,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]