[
  {
    "molid": "mol17452",
    "smiles": "Oc1ccc(C(O)C2CCCCN2)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ccc([C@@H](O)[C@H]2CCCCN2)cc1O",
        "std_free_energy": -3.1858716011047363,
        "relative_population": 0.17826846393869084
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]c1cc([C@@H](O)[C@H]2CCCC[NH2+]2)ccc1O",
        "std_free_energy": -4.041189670562744,
        "relative_population": 0.4193092472267534
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[O-]c1ccc([C@@H](O)[C@H]2CCCC[NH2+]2)cc1O",
        "std_free_energy": -4.000082969665527,
        "relative_population": 0.40242228883455583
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc([C@@H](O)[C@H]2CCCC[NH2+]2)cc1[O-]",
        "std_free_energy": 4.812430381774902,
        "relative_population": 0.18037085748610052
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1cc([C@@H](O)[C@H]2CCCCN2)ccc1O",
        "std_free_energy": 4.108088970184326,
        "relative_population": 0.36480262806539615
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[O-]c1ccc([C@@H](O)[C@H]2CCCCN2)cc1O",
        "std_free_energy": 3.8875293731689453,
        "relative_population": 0.4548265144485034
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]