[
  {
    "molid": "mol2298",
    "smiles": "NC1=N[C@H](c2ccco2)Nc2c(F)ccc(F)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@H](c2ccco2)Nc2c(F)ccc(F)c21",
        "std_free_energy": -5.225974082946777,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=[NH+][C@H](c2ccco2)Nc2c(F)ccc(F)c21",
        "std_free_energy": -4.0552592277526855,
        "relative_population": 0.8521187500952789
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=N[C@H](c2ccco2)[NH2+]c2c(F)ccc(F)c21",
        "std_free_energy": -2.303942918777466,
        "relative_population": 0.14788124990472112
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]