[
  {
    "molid": "mol4034",
    "smiles": "CCc1ccnnc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1ccnnc1C",
        "std_free_energy": -6.462620735168457,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1cc[nH+]nc1C",
        "std_free_energy": -0.07827825099229813,
        "relative_population": 0.5960743672575967
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1ccn[nH+]c1C",
        "std_free_energy": 0.3108564019203186,
        "relative_population": 0.40392563274240334
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.0300002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.03000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]