[
  {
    "molid": "mol609",
    "smiles": "N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1",
        "std_free_energy": -4.653808116912842,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2[NH2+]3)cn1",
        "std_free_energy": -5.63325309753418,
        "relative_population": 0.15602928953819178
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2c(F)ccc(F)c2C(N)=[NH+]3)cn1",
        "std_free_energy": -7.290543079376221,
        "relative_population": 0.8183856865388417
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]