[
  {
    "molid": "mol28997",
    "smiles": "O=[N+]([O-])c1ccc(O)c(CP(=O)(O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(O)c(CP(=O)(O)O)c1",
        "std_free_energy": -1.0478222370147705,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1ccc([O-])c(CP(=O)([O-])[O-])c1",
        "std_free_energy": -4.640010833740234,
        "relative_population": 0.9928425964852783
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1ccc(O)c(CP(=O)([O-])O)c1",
        "std_free_energy": -11.05522632598877,
        "relative_population": 0.9941785705276884
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1ccc(O)c(CP(=O)([O-])[O-])c1",
        "std_free_energy": -12.757142066955566,
        "relative_population": 0.9989062345811316
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.03,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]