[
  {
    "molid": "mol7930",
    "smiles": "COc1ccc2nc(N)[n+]([O-])cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nc(N)[n+]([O-])cc2c1",
        "std_free_energy": -7.389071464538574,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nc([NH3+])[n+]([O-])cc2c1",
        "std_free_energy": 3.116854667663574,
        "relative_population": 0.10576804939847465
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]c(N)[n+]([O-])cc2c1",
        "std_free_energy": 2.4481680393218994,
        "relative_population": 0.20642457916001197
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2nc(N)[n+](O)cc2c1",
        "std_free_energy": 1.2445943355560303,
        "relative_population": 0.6878073714415135
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]