[
  {
    "molid": "mol15080",
    "smiles": "Cc1nn(C)c(N(C)C(=O)CN)c1C(=O)c1ccccc1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nn(C)c(N(C)C(=O)CN)c1C(=O)c1ccccc1F",
        "std_free_energy": -4.995114326477051,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nn(C)c(N(C)C(=O)C[NH3+])c1C(=O)c1ccccc1F",
        "std_free_energy": -7.053370475769043,
        "relative_population": 0.9897979636407087
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.51999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]