[
  {
    "molid": "mol8383",
    "smiles": "c1ccc2nc3c(cc2c1)CCCC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2nc3c(cc2c1)CCCC3",
        "std_free_energy": -4.835789680480957,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2[nH+]c3c(cc2c1)CCCC3",
        "std_free_energy": -2.6448512077331543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.38000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]