[
  {
    "molid": "mol1620",
    "smiles": "Cc1cncnc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cncnc1O",
        "std_free_energy": -7.8085527420043945,
        "relative_population": 0.9996375397653149
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]cnc1O",
        "std_free_energy": 3.336794853210449,
        "relative_population": 0.5670629319537067
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc[nH+]c1O",
        "std_free_energy": 3.606672763824463,
        "relative_population": 0.4329370680462932
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cncnc1[O-]",
        "std_free_energy": -2.1062417030334473,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.17000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.28999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]