[
  {
    "molid": "mol7902",
    "smiles": "CCc1ncnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1ncnc2ccccc12",
        "std_free_energy": -8.034013748168945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1nc[nH+]c2ccccc12",
        "std_free_energy": 1.5187064409255981,
        "relative_population": 0.510649679524106
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1[nH+]cnc2ccccc12",
        "std_free_energy": 1.5613116025924683,
        "relative_population": 0.48935032047589405
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.895,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.76999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]