[
  {
    "molid": "mol19897",
    "smiles": "CCOCc1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOCc1c[nH]c(-c2ccc(OC[C@@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)n1",
        "std_free_energy": -8.65836238861084,
        "relative_population": 0.7815934916797703
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOCc1c[nH]c(-c2ccc(OC[C@@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)[nH+]1",
        "std_free_energy": -7.38338565826416,
        "relative_population": 0.21840650832022965
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCOCc1c[nH]c(-c2ccc(OC[C@@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)[nH+]1",
        "std_free_energy": -5.3064117431640625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]