[
  {
    "molid": "mol520",
    "smiles": "CCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2",
        "std_free_energy": -3.635859966278076,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)N1CCC2(CC1)Nc1cccc(F)c1C(N)=[NH+]2",
        "std_free_energy": -8.355494499206543,
        "relative_population": 0.9263165544988532
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1[NH2+]2",
        "std_free_energy": -5.824056625366211,
        "relative_population": 0.0736834455011467
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]