[
  {
    "molid": "mol16117",
    "smiles": "CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1CC[C@H](c2c(O)cc([O-])c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1",
        "std_free_energy": -4.9953765869140625,
        "relative_population": 0.3308970424680299
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+]1CC[C@H](c2c([O-])cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1",
        "std_free_energy": -5.56372594833374,
        "relative_population": 0.5841493219786487
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1",
        "std_free_energy": -3.6356749534606934,
        "relative_population": 0.08495363555332157
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1",
        "std_free_energy": -5.124671459197998,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]