[
  {
    "molid": "mol20464",
    "smiles": "O=C1OC(C(O)CO)C(O)=C1OCCCCCCO[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1O[C@@H]([C@H](O)CO)C(O)=C1OCCCCCCO[N+](=O)[O-]",
        "std_free_energy": -2.213864326477051,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1O[C@@H]([C@H](O)CO)C([O-])=C1OCCCCCCO[N+](=O)[O-]",
        "std_free_energy": -8.66891860961914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]