[
  {
    "molid": "mol11722",
    "smiles": "CC(CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@](CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O",
        "std_free_energy": -3.1620287895202637,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@](CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]",
        "std_free_energy": -8.40103530883789,
        "relative_population": 0.3597970050956271
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@](CC(=O)[O-])(Cc1ccc([N+](=O)[O-])cc1)C(=O)O",
        "std_free_energy": -8.977280616760254,
        "relative_population": 0.6402029949043728
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@](CC(=O)[O-])(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]",
        "std_free_energy": -10.15328311920166,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.13,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]