[
  {
    "molid": "mol6077",
    "smiles": "CON(OC)c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CON(OC)c1ccc([NH+]=Cc2ccc([N+](C)(C)C)cc2)cc1",
        "std_free_energy": 1.3045904636383057,
        "relative_population": 0.279772370779914
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CO[NH+](OC)c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1",
        "std_free_energy": 0.35899946093559265,
        "relative_population": 0.7202276292200859
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CO[NH+](OC)c1ccc([NH+]=Cc2ccc([N+](C)(C)C)cc2)cc1",
        "std_free_energy": 8.613348007202148,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.93,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]