[
  {
    "molid": "mol494",
    "smiles": "NC1=N[C@H](c2cccs2)Nc2cccc(F)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@H](c2cccs2)Nc2cccc(F)c21",
        "std_free_energy": -5.445029258728027,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=N[C@H](c2cccs2)[NH2+]c2cccc(F)c21",
        "std_free_energy": -2.3596103191375732,
        "relative_population": 0.05131561292819213
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=[NH+][C@H](c2cccs2)Nc2cccc(F)c21",
        "std_free_energy": -5.276691436767578,
        "relative_population": 0.9486843870718078
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]