[
  {
    "molid": "mol21297",
    "smiles": "CC1NC(NCC(F)F)=Nc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1NC(NCC(F)F)=Nc2ccccc21",
        "std_free_energy": -3.370126247406006,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1NC([N-]CC(F)F)=Nc2ccccc21",
        "std_free_energy": 9.379003524780273,
        "relative_population": 0.8965696466393996
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@H]1[N-]C(NCC(F)F)=Nc2ccccc21",
        "std_free_energy": 11.538681030273438,
        "relative_population": 0.10343035336060037
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]