[
  {
    "molid": "mol4637",
    "smiles": "COc1ccc2cncnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2cncnc2c1",
        "std_free_energy": -7.006997108459473,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2cnc[nH+]c2c1",
        "std_free_energy": -0.28166186809539795,
        "relative_population": 0.5676280165875691
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2c[nH+]cnc2c1",
        "std_free_energy": -0.009481854736804962,
        "relative_population": 0.43237198341243077
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.86999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.80999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]