[
  {
    "molid": "mol162",
    "smiles": "CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1",
        "std_free_energy": -3.54166316986084,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1",
        "std_free_energy": -8.530932426452637,
        "relative_population": 0.9749486494411264
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]