[
  {
    "molid": "mol17753",
    "smiles": "CCCCc1cc(OC2CCN(CCCS(=O)(=O)C(C)(C)C)CC2)c2ncccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCc1cc(OC2CCN(CCCS(=O)(=O)C(C)(C)C)CC2)c2ncccc2c1",
        "std_free_energy": -4.798222541809082,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCc1cc(OC2CC[NH+](CCCS(=O)(=O)C(C)(C)C)CC2)c2ncccc2c1",
        "std_free_energy": -7.1768598556518555,
        "relative_population": 0.9784651737303545
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]