[
  {
    "molid": "mol20644",
    "smiles": "O=[N+]([O-])c1ccc2c(c1)CNC(C(F)F)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc2c(c1)CN[C@@H](C(F)F)C2",
        "std_free_energy": -5.949295997619629,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc2c(c1)C[NH2+][C@@H](C(F)F)C2",
        "std_free_energy": -4.06483268737793,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]