[
  {
    "molid": "mol421",
    "smiles": "CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21",
        "std_free_energy": -2.6327290534973145,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+][C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21",
        "std_free_energy": -8.254034996032715,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]