[
  {
    "molid": "mol34991",
    "smiles": "CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2",
        "std_free_energy": -6.202542304992676,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)c1ccc2c(c1)C(c1ccccc1F)=[NH+]CC(=O)N2",
        "std_free_energy": 0.08747377246618271,
        "relative_population": 0.9461710500847811
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(=O)[N-]2",
        "std_free_energy": 5.010224342346191,
        "relative_population": 0.9999795920632636
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.2200002670288,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.67000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]