[
  {
    "molid": "mol1721",
    "smiles": "CNc1c(C)cc(C)cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1c(C)cc(C)cc1C",
        "std_free_energy": -3.8053836822509766,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1c(C)cc(C)cc1C",
        "std_free_energy": -2.446579933166504,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]