[
  {
    "molid": "mol16310",
    "smiles": "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](CC)(CC)COP(=O)([O-])O)c(I)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](CC)(CC)CO[P@@](=O)([O-])O)c(I)c1",
        "std_free_energy": -9.927778244018555,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](CC)(CC)COP(=O)([O-])[O-])c(I)c1",
        "std_free_energy": -10.828873634338379,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]