[
  {
    "molid": "mol11369",
    "smiles": "O=C(O)CN(CC(=O)O)c1ccccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)c1ccccc1O",
        "std_free_energy": -2.5881423950195312,
        "relative_population": 0.17588842714362823
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)c1ccccc1O",
        "std_free_energy": -4.132575988769531,
        "relative_population": 0.8240930522993575
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CN(CC(=O)[O-])c1ccccc1[O-]",
        "std_free_energy": 0.6002204418182373,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1O",
        "std_free_energy": -13.332147598266602,
        "relative_population": 0.9760150770636331
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])c1ccccc1O",
        "std_free_energy": -11.264945030212402,
        "relative_population": 0.9969218349816372
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.43,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.08,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]