[
  {
    "molid": "mol21291",
    "smiles": "COc1cccc2c1N=C(NCC(F)F)NC2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2c1N=C(NCC(F)F)N[C@@H]2C",
        "std_free_energy": -3.578723430633545,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cccc2c1N=C(NCC(F)F)[N-][C@@H]2C",
        "std_free_energy": 11.584122657775879,
        "relative_population": 0.14916124582243917
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1cccc2c1N=C([N-]CC(F)F)N[C@@H]2C",
        "std_free_energy": 9.842927932739258,
        "relative_population": 0.8508387541775609
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]