[
  {
    "molid": "mol4619",
    "smiles": "COC1c2ccccc2N=CN1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@H]1c2ccccc2N=CN1C",
        "std_free_energy": -4.202851295471191,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@H]1c2ccccc2[NH+]=CN1C",
        "std_free_energy": -5.892254829406738,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]