[
  {
    "molid": "mol11930",
    "smiles": "N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1",
        "std_free_energy": -1.1515036821365356,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CC(C#N)=C(C#N)c1ccc([C-](C#N)C#N)cc1",
        "std_free_energy": -7.2792205810546875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.71,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]