[
  {
    "molid": "mol35",
    "smiles": "O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1",
        "std_free_energy": -4.92334508895874,
        "relative_population": 0.9993303531547061
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1",
        "std_free_energy": -10.040475845336914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.09,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.968,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]