[
  {
    "molid": "mol29016",
    "smiles": "Cc1cc(CP(=O)(O)O)c(O)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(CP(=O)(O)O)c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -1.2087347507476807,
        "relative_population": 1.0
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "Cc1cc(CP(=O)([O-])[O-])c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -3.0068588256835938,
        "relative_population": 0.9902433925830455
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc(CP(=O)([O-])O)c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -11.719460487365723,
        "relative_population": 0.9985921048633087
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "Cc1cc(CP(=O)([O-])[O-])c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -12.665643692016602,
        "relative_population": 0.9993342106575841
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.61,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.04,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]