[
  {
    "molid": "mol9748",
    "smiles": "O=C(O)CC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)C[C@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O",
        "std_free_energy": 1.2814650535583496,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C[C@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O",
        "std_free_energy": -8.226131439208984,
        "relative_population": 0.35970035496332486
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)C[C@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)[O-]",
        "std_free_energy": -8.802796363830566,
        "relative_population": 0.6402996450366751
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])C[C@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)[O-]",
        "std_free_energy": -13.327367782592773,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.42,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]