[
  {
    "molid": "mol7842",
    "smiles": "CC(C)(C)c1ncc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1ncc2ccccc2n1",
        "std_free_energy": -7.184802055358887,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)c1ncc2ccccc2[nH+]1",
        "std_free_energy": -0.1586819291114807,
        "relative_population": 0.666480939651273
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)c1nc2ccccc2c[nH+]1",
        "std_free_energy": 0.5336295962333679,
        "relative_population": 0.33351906034872714
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]