[
  {
    "molid": "mol2696",
    "smiles": "O=C1CCCC(=O)C1C(=O)c1cc2cccnc2nc1C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CCCC(=O)C1C(=O)c1cc2cccnc2nc1C(F)(F)F",
        "std_free_energy": -4.946712970733643,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1CCCC(=O)C1C(=O)c1cc2ccc[nH+]c2nc1C(F)(F)F",
        "std_free_energy": 6.9632086753845215,
        "relative_population": 0.42201291881274205
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1CCCC(=O)C1C(=O)c1cc2cccnc2[nH+]c1C(F)(F)F",
        "std_free_energy": 6.648693084716797,
        "relative_population": 0.5779870811872578
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Caine"
      }
    ]
  }
]