[
  {
    "molid": "mol11422",
    "smiles": "O=C(O)CN(CC(=O)O)C1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)C1CCCCC1",
        "std_free_energy": -6.538933753967285,
        "relative_population": 0.9979689173422129
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[NH+](CC(=O)O)C1CCCCC1",
        "std_free_energy": 4.036248207092285,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])C1CCCCC1",
        "std_free_energy": -14.427604675292969,
        "relative_population": 0.9995933716593125
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])C1CCCCC1",
        "std_free_energy": -4.994485855102539,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.59,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.81,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]