[
  {
    "molid": "mol29727",
    "smiles": "Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1",
        "std_free_energy": -3.4450337886810303,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(C(=O)c2cc([O-])c(O)c([N+](=O)[O-])c2)cc1",
        "std_free_energy": -4.165775299072266,
        "relative_population": 0.12823700703528954
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ccc(C(=O)c2cc(O)c([O-])c([N+](=O)[O-])c2)cc1",
        "std_free_energy": -6.0824127197265625,
        "relative_population": 0.8717629929647105
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1ccc(C(=O)c2cc([O-])c([O-])c([N+](=O)[O-])c2)cc1",
        "std_free_energy": 4.768012046813965,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]