[
  {
    "molid": "mol17775",
    "smiles": "O=C(NC1CCCCC1)C1=C(O)C(CCc2ccccc2)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NC1CCCCC1)C1=C(O)[C@H](CCc2ccccc2)NC1=O",
        "std_free_energy": -5.123642921447754,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1N[C@@H](CCc2ccccc2)C(O)=C1C(=[OH+])NC1CCCCC1",
        "std_free_energy": 10.11292552947998,
        "relative_population": 0.16006296435211
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(NC1CCCCC1)C1=C(O)[C@H](CCc2ccccc2)NC1=[OH+]",
        "std_free_energy": 8.45516586303711,
        "relative_population": 0.83993703564789
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]