[
  {
    "molid": "mol11575",
    "smiles": "CC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@](CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -2.224152088165283,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@](CC(=O)O)(C(=O)[O-])c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -8.738849639892578,
        "relative_population": 0.36721642884600275
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@](CC(=O)[O-])(C(=O)O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -9.283026695251465,
        "relative_population": 0.6327835711539974
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@@](CC(=O)[O-])(C(=O)[O-])c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -10.875343322753906,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.91,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]