[
  {
    "molid": "mol20625",
    "smiles": "O[C@@H]1c2cc(OCc3ccccn3)ccc2OC[C@@H]1Cc1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O[C@@H]1c2cc(OCc3ccccn3)ccc2OC[C@@H]1Cc1cccnc1",
        "std_free_energy": -5.810416221618652,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[C@@H]1c2cc(OCc3cccc[nH+]3)ccc2OC[C@@H]1Cc1cccnc1",
        "std_free_energy": -2.8093831539154053,
        "relative_population": 0.3257061432974412
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O[C@@H]1c2cc(OCc3ccccn3)ccc2OC[C@@H]1Cc1ccc[nH+]c1",
        "std_free_energy": -3.5370535850524902,
        "relative_population": 0.6742938567025588
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]