[
  {
    "molid": "SM05",
    "smiles": "O=C(Nc1ccccc1N1CCCCC1)c1ccc(Cl)o1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccccc1N1CCCCC1)c1ccc(Cl)o1",
        "std_free_energy": -5.91081428527832,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1ccccc1[NH+]1CCCCC1)c1ccc(Cl)o1",
        "std_free_energy": -1.8035924434661865,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL6"
      }
    ]
  }
]