[
  {
    "molid": "mol7655",
    "smiles": "Cn1cc(C=O)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc(C=O)nn1",
        "std_free_energy": -6.343228340148926,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc(C=O)[nH+]n1",
        "std_free_energy": 6.663269996643066,
        "relative_population": 0.635161559177993
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc(C=O)n[nH+]1",
        "std_free_energy": 7.2176947593688965,
        "relative_population": 0.36483844082200684
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]