[
  {
    "molid": "mol8371",
    "smiles": "Cc1cccc2cc3cccc(N)c3nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc2cc3cccc(N)c3nc12",
        "std_free_energy": -6.772135257720947,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc2cc3cccc(N)c3[nH+]c12",
        "std_free_energy": -0.893614649772644,
        "relative_population": 0.48114489482290945
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc2cc3cccc([NH3+])c3nc12",
        "std_free_energy": -0.9690708518028259,
        "relative_population": 0.5188551051770905
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]