[
  {
    "molid": "mol4634",
    "smiles": "COc1ncnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ncnc2ccccc12",
        "std_free_energy": -7.287593841552734,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc[nH+]c2ccccc12",
        "std_free_energy": 0.9742183089256287,
        "relative_population": 0.6541379214459468
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1[nH+]cnc2ccccc12",
        "std_free_energy": 1.6114964485168457,
        "relative_population": 0.3458620785540532
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.1300001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.13000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]