[
  {
    "molid": "mol11425",
    "smiles": "O=C(O)CN(CC(=O)O)CC1CCCCO1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)C[C@@H]1CCCCO1",
        "std_free_energy": -5.380802154541016,
        "relative_population": 0.9478648009829922
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)C[C@@H]1CCCCO1",
        "std_free_energy": -2.4804306030273438,
        "relative_population": 0.05213519901700787
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[NH+](CC(=O)O)C[C@@H]1CCCCO1",
        "std_free_energy": 5.278109073638916,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])C[C@@H]1CCCCO1",
        "std_free_energy": -13.618825912475586,
        "relative_population": 0.9843923630995006
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])C[C@@H]1CCCCO1",
        "std_free_energy": -8.780435562133789,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.04,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]