[
  {
    "molid": "mol16172",
    "smiles": "CN(C)c1ccc2c(c1)Oc1c(ccc3cc(O)ccc13)C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)c1ccc2c(c1)Oc1c(ccc3cc(O)ccc13)[C@]21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21",
        "std_free_energy": -5.69959020614624,
        "relative_population": 0.9973044619589155
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1ccc2c(c1)Oc1c(ccc3cc([O-])ccc13)[C@]21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21",
        "std_free_energy": -2.370938301086426,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]