[
  {
    "molid": "mol7587",
    "smiles": "Cn1nc(-c2ccccc2)oc1=Nc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nc(-c2ccccc2)oc1=Nc1ccccc1",
        "std_free_energy": -6.250994682312012,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1[nH+]c(-c2ccccc2)oc1=Nc1ccccc1",
        "std_free_energy": 0.31239789724349976,
        "relative_population": 0.37996519987639527
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nc(-c2ccccc2)oc1=[NH+]c1ccccc1",
        "std_free_energy": -0.17729803919792175,
        "relative_population": 0.6200348001236047
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]