[
  {
    "molid": "mol38498",
    "smiles": "O=C1CC(=O)C(c2ccccc2)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CC(=O)[C@H](c2ccccc2)N1",
        "std_free_energy": -4.760598182678223,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1CC(=O)[C-](c2ccccc2)N1",
        "std_free_energy": -7.734149932861328,
        "relative_population": 0.9431221176040936
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1[CH-]C(=O)[C@H](c2ccccc2)N1",
        "std_free_energy": -4.924776077270508,
        "relative_population": 0.05681622394113527
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.78000020980835,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.1399998664856,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]