[
  {
    "molid": "mol7838",
    "smiles": "COc1ccc2nc(N)ncc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nc(N)ncc2c1",
        "std_free_energy": -6.903386116027832,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nc(N)[nH+]cc2c1",
        "std_free_energy": -1.4037586450576782,
        "relative_population": 0.31696778686248017
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2nc([NH3+])ncc2c1",
        "std_free_energy": -1.3359780311584473,
        "relative_population": 0.2961954486999569
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]c(N)ncc2c1",
        "std_free_energy": -1.6029613018035889,
        "relative_population": 0.386836764437563
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.71999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]