[
  {
    "molid": "mol20621",
    "smiles": "O[C@@H]1c2cc(OCc3cccc(Cl)n3)ccc2OC[C@@H]1Cc1cccnc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[C@@H]1c2cc(OCc3cccc(Cl)[nH+]3)ccc2OC[C@@H]1Cc1cccnc1",
        "std_free_energy": -1.1764367818832397,
        "relative_population": 0.26386163754857345
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O[C@@H]1c2cc(OCc3cccc(Cl)n3)ccc2OC[C@@H]1Cc1ccc[nH+]c1",
        "std_free_energy": -2.202430009841919,
        "relative_population": 0.7361383624514265
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O[C@@H]1c2cc(OCc3cccc(Cl)[nH+]3)ccc2OC[C@@H]1Cc1ccc[nH+]c1",
        "std_free_energy": 9.399202346801758,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.72,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]