[
  {
    "molid": "mol15497",
    "smiles": "CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1O",
        "std_free_energy": -6.598670959472656,
        "relative_population": 0.9999984158642351
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)c1cc(F)cc(NC(=O)c2nnn[n-]2)c1O",
        "std_free_energy": 1.2069498300552368,
        "relative_population": 0.08885201933666323
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1[O-]",
        "std_free_energy": -1.1207832098007202,
        "relative_population": 0.9111479806633368
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)c1cc(F)cc(NC(=O)c2nnn[n-]2)c1[O-]",
        "std_free_energy": 1.3395298719406128,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.3599999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.69,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6899995803833,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]