[
  {
    "molid": "mol3931",
    "smiles": "Oc1cc2ccccc2cc1C1=NCCN1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]c1cc2ccccc2cc1C1=[NH+]CCN1",
        "std_free_energy": -6.799963474273682,
        "relative_population": 0.9768092441839699
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cc2ccccc2cc1C1=[NH+]CCN1",
        "std_free_energy": -7.664026737213135,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cc2ccccc2cc1C1=NCCN1",
        "std_free_energy": 3.5749194622039795,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.0100002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]