[
  {
    "molid": "mol29015",
    "smiles": "Cc1cc([N+](=O)[O-])cc(CP(=O)(O)O)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc([N+](=O)[O-])cc(CP(=O)(O)O)c1O",
        "std_free_energy": -0.8617759943008423,
        "relative_population": 1.0
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "Cc1cc([N+](=O)[O-])cc(CP(=O)([O-])[O-])c1[O-]",
        "std_free_energy": -4.023323059082031,
        "relative_population": 0.9897977680261613
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1cc([N+](=O)[O-])cc(CP(=O)([O-])O)c1O",
        "std_free_energy": -11.083717346191406,
        "relative_population": 0.9936870296669961
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cc1cc([N+](=O)[O-])cc(CP(=O)([O-])[O-])c1O",
        "std_free_energy": -12.612154006958008,
        "relative_population": 0.9991434880076637
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.98,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.59,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]