[
  {
    "molid": "mol5763",
    "smiles": "CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21",
        "std_free_energy": -6.39162015914917,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[n+]1c(/C=C/c2ccc([NH+](C)C)cc2)ccc2ccccc21",
        "std_free_energy": 1.2303048372268677,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.63,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]