[
  {
    "molid": "mol23435",
    "smiles": "O=C(O)CNc1cccc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CNc1cccc2ccccc12",
        "std_free_energy": -4.593363285064697,
        "relative_population": 0.565262184210481
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH2+]c1cccc2ccccc12",
        "std_free_energy": -4.330816745758057,
        "relative_population": 0.434737815789519
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CNc1cccc2ccccc12",
        "std_free_energy": -9.9573974609375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]