[
  {
    "molid": "mol15498",
    "smiles": "CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1O",
        "std_free_energy": -4.6421709060668945,
        "relative_population": 0.9999713570050249
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1[O-]",
        "std_free_energy": -1.4251782894134521,
        "relative_population": 0.686923461707327
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)c1cc(F)cc(C(=O)Nc2nnn[n-]2)c1O",
        "std_free_energy": -0.6394031047821045,
        "relative_population": 0.313076538292673
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)c1cc(F)cc(C(=O)Nc2nnn[n-]2)c1[O-]",
        "std_free_energy": -0.8477203845977783,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1999998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.19999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]