[
  {
    "molid": "mol16064",
    "smiles": "CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCNC4CCCC(=O)O)no2)cc1Cl",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCC[NH2+][C@H]4CCCC(=O)[O-])no2)cc1Cl",
        "std_free_energy": -10.160922050476074,
        "relative_population": 0.9927471255837967
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCN[C@H]4CCCC(=O)[O-])no2)cc1Cl",
        "std_free_energy": -5.824252128601074,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.09,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]