[
  {
    "molid": "mol7888",
    "smiles": "OC1NC=Nc2cc(C(F)(F)F)ccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O[C@H]1NC=Nc2cc(C(F)(F)F)ccc21",
        "std_free_energy": -6.176903247833252,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[C@H]1NC=[NH+]c2cc(C(F)(F)F)ccc21",
        "std_free_energy": -3.558117151260376,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]