[
  {
    "molid": "mol2625",
    "smiles": "NC1=Nc2ccccc2C(c2ccc(F)cc2)=NC1c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=Nc2ccccc2C(c2ccc(F)cc2)=N[C@@H]1c1ccccc1",
        "std_free_energy": -4.8409247398376465,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=Nc2ccccc2C(c2ccc(F)cc2)=[NH+][C@@H]1c1ccccc1",
        "std_free_energy": -3.80355167388916,
        "relative_population": 0.23059439708844293
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=[NH+]c2ccccc2C(c2ccc(F)cc2)=N[C@@H]1c1ccccc1",
        "std_free_energy": -5.008509635925293,
        "relative_population": 0.7694056029115571
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]