[
  {
    "molid": "mol7582",
    "smiles": "Cn1c(-c2ccccc2)noc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(-c2ccccc2)noc1=N",
        "std_free_energy": -5.519810676574707,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(-c2ccccc2)[nH+]oc1=N",
        "std_free_energy": -1.6188409328460693,
        "relative_population": 0.19048277399259803
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(-c2ccccc2)noc1=[NH2+]",
        "std_free_energy": -3.0657172203063965,
        "relative_population": 0.809517226007402
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]