[
  {
    "molid": "mol12224",
    "smiles": "O=C(O)CN(CC(=O)O)[C@@H]1Cc2ccccc2C[C@H]1N(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1Cc2ccccc2C[C@H]1N(CC(=O)O)CC(=O)O",
        "std_free_energy": -6.544093608856201,
        "relative_population": 0.43107413904471903
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)[C@@H]1Cc2ccccc2C[C@H]1[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -5.510613918304443,
        "relative_population": 0.15336188670253822
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)[C@@H]1Cc2ccccc2C[C@H]1N(CC(=O)O)CC(=O)O",
        "std_free_energy": -5.627263069152832,
        "relative_population": 0.17233660185763014
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)[O-])[C@@H]1Cc2ccccc2C[C@H]1[NH+](CC(=O)O)CC(=O)O",
        "std_free_energy": -5.3652167320251465,
        "relative_population": 0.13260877006587282
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1Cc2ccccc2C[C@H]1[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -5.183901786804199,
        "relative_population": 0.11061860232923981
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1Cc2ccccc2C[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -14.07886028289795,
        "relative_population": 0.9654126483005931
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]