[
  {
    "molid": "mol29702",
    "smiles": "CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O",
        "std_free_energy": -3.095430374145508,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)C(=Cc1cc(O)c([O-])c([N+](=O)[O-])c1)C(C)=O",
        "std_free_energy": -4.791660308837891,
        "relative_population": 0.7741260917419485
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)C(=Cc1cc([O-])c(O)c([N+](=O)[O-])c1)C(C)=O",
        "std_free_energy": -3.424044132232666,
        "relative_population": 0.19718031071583095
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[CH2-]C(=O)C(=Cc1cc([O-])c(O)c([N+](=O)[O-])c1)C(C)=O",
        "std_free_energy": -0.5312266945838928,
        "relative_population": 0.6193484599504973
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[CH2-]C(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C([CH2-])=O",
        "std_free_energy": 1.9006510972976685,
        "relative_population": 0.05442318525242898
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "[CH2-]C(=O)C(=Cc1cc(O)c([O-])c([N+](=O)[O-])c1)C(C)=O",
        "std_free_energy": 0.11653654277324677,
        "relative_population": 0.3240522658331077
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.16,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]