[
  {
    "molid": "mol590",
    "smiles": "NC1=N[C@H](c2ccc(F)cc2)Nc2cccc(F)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@H](c2ccc(F)cc2)Nc2cccc(F)c21",
        "std_free_energy": -5.711934566497803,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=[NH+][C@H](c2ccc(F)cc2)Nc2cccc(F)c21",
        "std_free_energy": -4.8139729499816895,
        "relative_population": 0.9419209642132633
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=N[C@H](c2ccc(F)cc2)[NH2+]c2cccc(F)c21",
        "std_free_energy": -2.0278563499450684,
        "relative_population": 0.058079035786736594
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]