[
  {
    "molid": "mol20764",
    "smiles": "COc1ccc2c(c1)CCN(CCCNS(=O)(=O)c1cccc3ccccc13)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(c1)CCN(CCCNS(=O)(=O)c1cccc3ccccc13)C2",
        "std_free_energy": -4.475187301635742,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)CC[NH+](CCCNS(=O)(=O)c1cccc3ccccc13)C2",
        "std_free_energy": -8.895742416381836,
        "relative_population": 0.9883702078782776
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]