[
  {
    "molid": "mol8601",
    "smiles": "COC1C(C=O)=C(CO)C=NC1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@@H]1C(C=O)=C(CO)C=N[C@H]1C",
        "std_free_energy": -5.63735818862915,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@@H]1C(C=O)=C(CO)C=[NH+][C@H]1C",
        "std_free_energy": -3.151054620742798,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]