[
  {
    "molid": "mol28941",
    "smiles": "CNc1ccc(P(=O)(O)O)cc1",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CNc1ccc(P(=O)([O-])O)cc1",
        "std_free_energy": -12.790413856506348,
        "relative_population": 0.9977662753171151
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CNc1ccc(P(=O)([O-])[O-])cc1",
        "std_free_energy": -11.70235538482666,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.85,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.57999992370606,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.58,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]