[
  {
    "molid": "mol8372",
    "smiles": "Cc1cccc2c(N)c3ccccc3nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc2c(N)c3ccccc3nc12",
        "std_free_energy": -3.8280763626098633,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc2c(N)c3ccccc3[nH+]c12",
        "std_free_energy": -11.616991996765137,
        "relative_population": 0.582238219162256
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc2c([NH3+])c3ccccc3nc12",
        "std_free_energy": -11.28502368927002,
        "relative_population": 0.41776178083774396
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cccc2c([NH3+])c3ccccc3[nH+]c12",
        "std_free_energy": 21.405088424682617,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.24000000953674,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]