[
  {
    "molid": "mol16068",
    "smiles": "CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1CC[C@H](c2c(O)cc([O-])c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1",
        "std_free_energy": -5.049457550048828,
        "relative_population": 0.2927587867180999
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1",
        "std_free_energy": -3.360722541809082,
        "relative_population": 0.05408808970003654
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH+]1CC[C@H](c2c([O-])cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1",
        "std_free_energy": -5.851920127868652,
        "relative_population": 0.6531531235818636
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1",
        "std_free_energy": -5.339880466461182,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]