[
  {
    "molid": "mol15504",
    "smiles": "N#CC1C=CN(Cc2cccc(F)c2)C=C1C(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#C[C@@H]1C=CN(Cc2cccc(F)c2)C=C1C(N)=O",
        "std_free_energy": -7.8398966789245605,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#C[C@@H]1C=C[NH+](Cc2cccc(F)c2)C=C1C(N)=O",
        "std_free_energy": 6.323585033416748,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.68000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.680000007152557,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]