[
  {
    "molid": "mol11603",
    "smiles": "COc1ccccc1N(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -3.568068742752075,
        "relative_population": 0.7481739606998974
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccccc1N(CC(=O)O)CC(=O)O",
        "std_free_energy": -2.4791717529296875,
        "relative_population": 0.2518260393001025
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccccc1[NH+](CC(=O)O)CC(=O)O",
        "std_free_energy": 6.686677932739258,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccccc1[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -12.568008422851562,
        "relative_population": 0.9607731421597788
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]