[
  {
    "molid": "mol28987",
    "smiles": "O=[N+]([O-])c1ccc(P(=O)(O)O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(P(=O)(O)O)c(O)c1",
        "std_free_energy": -0.1421886682510376,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1ccc(P(=O)([O-])O)c(O)c1",
        "std_free_energy": -11.690604209899902,
        "relative_population": 0.9992577167698687
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1ccc(P(=O)([O-])[O-])c(O)c1",
        "std_free_energy": -14.13956356048584,
        "relative_population": 0.9998897623665348
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.22000002861023,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.3899998664856,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.39,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]