[
  {
    "molid": "mol164",
    "smiles": "OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O[C@H](CNC[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@H]1CCc2cc(F)ccc2O1",
        "std_free_energy": -4.097748279571533,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[C@H](C[NH2+]C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@H]1CCc2cc(F)ccc2O1",
        "std_free_energy": -8.354949951171875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]