[
  {
    "molid": "mol24289",
    "smiles": "COc1cc(C(N)CO)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc([C@H](N)CO)ccc1O",
        "std_free_energy": -3.500046491622925,
        "relative_population": 0.5936658131235749
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc([C@H]([NH3+])CO)ccc1[O-]",
        "std_free_energy": -3.120905876159668,
        "relative_population": 0.40633418687642503
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc([C@H](N)CO)ccc1[O-]",
        "std_free_energy": 3.872034788131714,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]