[
  {
    "molid": "mol11459",
    "smiles": "O=C(O)CN(CC(=O)O)CC(=O)c1cccs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)CC(=O)c1cccs1",
        "std_free_energy": -4.256394863128662,
        "relative_population": 0.8734482429750526
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)CC(=O)c1cccs1",
        "std_free_energy": -2.3245973587036133,
        "relative_population": 0.1265517570249473
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[NH+](CC(=O)O)CC(=O)c1cccs1",
        "std_free_energy": 6.666848659515381,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])CC(=O)c1cccs1",
        "std_free_energy": -12.583913803100586,
        "relative_population": 0.958215619973223
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])CC(=O)c1cccs1",
        "std_free_energy": -10.966065406799316,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.46,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]