[
  {
    "molid": "mol4623",
    "smiles": "CC1NC=Nc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1NC=Nc2ccccc21",
        "std_free_energy": -3.6236813068389893,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1NC=[NH+]c2ccccc21",
        "std_free_energy": -7.0619635581970215,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1[N-]C=Nc2ccccc21",
        "std_free_energy": 9.983992576599121,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.19,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]