[
  {
    "molid": "mol4953",
    "smiles": "COc1ncnc2c1cnn2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ncnc2c1cnn2C",
        "std_free_energy": -7.669816493988037,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1[nH+]cnc2c1cnn2C",
        "std_free_energy": 2.4381978511810303,
        "relative_population": 0.4471451147809228
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ncnc2c1c[nH+]n2C",
        "std_free_energy": 3.571922779083252,
        "relative_population": 0.14390570455390173
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc[nH+]c2c1cnn2C",
        "std_free_energy": 2.5274901390075684,
        "relative_population": 0.40894918066517555
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.50999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]