[
  {
    "molid": "mol11716",
    "smiles": "O=C(O)CCC(NC(=O)c1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CC[C@@H](NC(=O)c1ccccc1)C(=O)O",
        "std_free_energy": -1.7256300449371338,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)CC[C@@H](NC(=O)c1ccccc1)C(=O)[O-]",
        "std_free_energy": -9.774149894714355,
        "relative_population": 0.8238104891962819
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CC[C@@H](NC(=O)c1ccccc1)C(=O)O",
        "std_free_energy": -8.231769561767578,
        "relative_population": 0.17618951080371817
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CC[C@@H](NC(=O)c1ccccc1)C(=O)[O-]",
        "std_free_energy": -12.118724822998047,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.99,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]