[
  {
    "molid": "mol5327",
    "smiles": "O=C(O)C[C@H](NO)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)C[C@H](NO)C(=O)O",
        "std_free_energy": -0.4518190622329712,
        "relative_population": 0.19503933565887097
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[C@H]([NH2+]O)C(=O)O",
        "std_free_energy": -1.4538555145263672,
        "relative_population": 0.5312526517957379
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)C[C@H]([NH2+]O)C(=O)[O-]",
        "std_free_energy": -0.7906796932220459,
        "relative_population": 0.2737080125453912
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[C@H]([NH2+]O)C(=O)O",
        "std_free_energy": 7.64659309387207,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])C[C@H](NO)C(=O)[O-]",
        "std_free_energy": -10.429826736450195,
        "relative_population": 0.9999677842728686
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])C[C@H](N[O-])C(=O)[O-]",
        "std_free_energy": 1.2093876600265503,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C[C@H]([NH2+]O)C(=O)[O-]",
        "std_free_energy": -8.980769157409668,
        "relative_population": 0.42871510027533394
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[C@H](NO)C(=O)O",
        "std_free_energy": -8.559709548950195,
        "relative_population": 0.2813875745656162
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C(O)C[C@H](NO)C(=O)[O-]",
        "std_free_energy": -8.589417457580566,
        "relative_population": 0.2898724204102472
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.11,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]