[
  {
    "molid": "mol34802",
    "smiles": "CC(NC(=O)c1ccccc1)c1nc2ccccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2[nH]1",
        "std_free_energy": -7.098690986633301,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H](NC(=O)c1ccccc1)c1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -3.9002511501312256,
        "relative_population": 0.9888389530255816
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.76000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.86999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]