[
  {
    "molid": "mol2158",
    "smiles": "Oc1ccc2cncnc2c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1ccc2cncnc2c1",
        "std_free_energy": -6.212884902954102,
        "relative_population": 0.9951549281383975
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccc2cnc[nH+]c2c1",
        "std_free_energy": 0.6665180921554565,
        "relative_population": 0.6168499449753936
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1ccc2c[nH+]cnc2c1",
        "std_free_energy": 1.1429139375686646,
        "relative_population": 0.3830746764693377
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc2cncnc2c1",
        "std_free_energy": -2.8199849128723145,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.3899998664856,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]