[
  {
    "molid": "mol21293",
    "smiles": "C[C@@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21",
        "std_free_energy": -3.7740886211395264,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1NC([N-]CC(F)F)=Nc2ccc(Cl)c(Cl)c21",
        "std_free_energy": 9.81137466430664,
        "relative_population": 0.6343938067873982
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@H]1[N-]C(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21",
        "std_free_energy": 10.36248779296875,
        "relative_population": 0.36560619321260174
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]