[
  {
    "molid": "mol29731",
    "smiles": "CN1CCC2=C(C1)c1ccccc1N2Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1",
        "std_free_energy": -4.688602447509766,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCc2c(c3ccccc3n2Cc2ccccc2)C1",
        "std_free_energy": -8.455915451049805,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]