[
  {
    "molid": "mol2905",
    "smiles": "Cc1cc(N2CCCC2)cc(/C=C/c2cccc(C(F)(F)F)c2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(N2CCCC2)cc(/C=C/c2cccc(C(F)(F)F)c2)n1",
        "std_free_energy": -3.7876617908477783,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(N2CCCC2)cc(/C=C/c2cccc(C(F)(F)F)c2)[nH+]1",
        "std_free_energy": -7.661215305328369,
        "relative_population": 0.571433705660111
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc([NH+]2CCCC2)cc(/C=C/c2cccc(C(F)(F)F)c2)n1",
        "std_free_energy": -7.373512268066406,
        "relative_population": 0.42856629433988896
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]