[
  {
    "molid": "mol14797",
    "smiles": "CNC(=O)/C=C(\\c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)/C=C(\\c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F",
        "std_free_energy": -5.429868221282959,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)/C=C(\\c1ccc2nc([NH3+])n(C3CCCC3)c2c1)c1ccccc1F",
        "std_free_energy": -4.32130765914917,
        "relative_population": 0.17690456351835032
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=O)/C=C(\\c1ccc2[nH+]c(N)n(C3CCCC3)c2c1)c1ccccc1F",
        "std_free_energy": -5.858769416809082,
        "relative_population": 0.8230954364816497
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]