[
  {
    "molid": "mol29599",
    "smiles": "CCCNCCc1cccc2c1CC(=O)N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCNCCc1cccc2c1CC(=O)N2",
        "std_free_energy": -2.7425522804260254,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC[NH2+]CCc1cccc2c1CC(=O)N2",
        "std_free_energy": -9.54790210723877,
        "relative_population": 0.9975995837468391
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]