[
  {
    "molid": "mol30301",
    "smiles": "CCCC(=O)C1C(=O)N(c2ccccc2)N=C1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C",
        "std_free_energy": -6.291593551635742,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCC(=O)[c-]1c(C)nn(-c2ccccc2)c1=O",
        "std_free_energy": -2.1208560466766357,
        "relative_population": 0.9998217157375049
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.97000002861023,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]