[
  {
    "molid": "mol17511",
    "smiles": "CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1",
        "std_free_energy": -3.187556028366089,
        "relative_population": 0.2358708618831017
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H]([NH2+]CCc1ccc([O-])cc1)[C@H](O)c1ccc(O)cc1",
        "std_free_energy": -3.095837116241455,
        "relative_population": 0.2151995092233408
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@@H]([NH2+]CCc1ccc(O)cc1)[C@H](O)c1ccc([O-])cc1",
        "std_free_energy": -4.0322418212890625,
        "relative_population": 0.5489296288935575
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]([NH2+]CCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1",
        "std_free_energy": -9.736342430114746,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]