[
  {
    "molid": "mol7394",
    "smiles": "CN(C)c1nccc(=O)n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nccc(=O)n1C",
        "std_free_energy": -7.237905025482178,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]ccc(=O)n1C",
        "std_free_energy": 1.0377593040466309,
        "relative_population": 0.5162866294065555
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c([NH+](C)C)nccc1=O",
        "std_free_energy": 1.102928876876831,
        "relative_population": 0.48371337059344455
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]