[
  {
    "molid": "mol31272",
    "smiles": "CC1(C)OC(O)(c2ccc([N+](=O)[O-])cc2)OC1(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)OC(O)(c2ccc([N+](=O)[O-])cc2)OC1(C)C",
        "std_free_energy": -5.074132442474365,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)OC([O-])(c2ccc([N+](=O)[O-])cc2)OC1(C)C",
        "std_free_energy": -6.128355026245117,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]