[
  {
    "molid": "mol6078",
    "smiles": "CNc1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CNc1ccc([NH+]=Cc2ccc([N+](C)(C)C)cc2)cc1",
        "std_free_energy": -1.144484519958496,
        "relative_population": 0.5223246698523935
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH2+]c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1",
        "std_free_energy": -1.055126428604126,
        "relative_population": 0.4776753301476066
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH2+]c1ccc([NH+]=Cc2ccc([N+](C)(C)C)cc2)cc1",
        "std_free_energy": 5.269073486328125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.85,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]