[
  {
    "molid": "mol11602",
    "smiles": "O=C(O)CN(CC(=O)O)Cc1ccccc1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1O",
        "std_free_energy": -5.825298309326172,
        "relative_population": 0.9540053981774351
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[NH+](CC(=O)O)Cc1ccccc1O",
        "std_free_energy": 4.894643783569336,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])Cc1ccccc1O",
        "std_free_energy": -10.852981567382812,
        "relative_population": 0.9906057305291058
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CN(CC(=O)[O-])Cc1ccccc1[O-]",
        "std_free_energy": 1.9194450378417969,
        "relative_population": 1.0
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1O",
        "std_free_energy": -14.5759859085083,
        "relative_population": 0.9893375899386521
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.79,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.17,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.17000007629395,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]