[
  {
    "molid": "mol593",
    "smiles": "N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1",
        "std_free_energy": -4.23320198059082,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2cccc(F)c2C(N)=[NH+]3)cc1",
        "std_free_energy": -7.5412702560424805,
        "relative_population": 0.9001080125170237
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2[NH2+]3)cc1",
        "std_free_energy": -5.3428449630737305,
        "relative_population": 0.09989198748297629
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]