[
  {
    "molid": "mol16611",
    "smiles": "FC(F)(F)c1cnc(-c2cccnc2)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)c1cnc(-c2cccnc2)[nH]1",
        "std_free_energy": -6.462138652801514,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)c1cnc(-c2ccc[nH+]c2)[nH]1",
        "std_free_energy": 0.42417553067207336,
        "relative_population": 0.6656936284863252
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(F)c1c[nH+]c(-c2cccnc2)[nH]1",
        "std_free_energy": 1.1129472255706787,
        "relative_population": 0.3343063715136747
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "FC(F)(F)c1cnc(-c2cccnc2)[n-]1",
        "std_free_energy": -2.0199246406555176,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]