[
  {
    "molid": "mol16442",
    "smiles": "O=C(CCN1CCCCC1CCO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3CCO)cc1C2=O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(CCN1CCCC[C@H]1CCO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH+]3CCCC[C@H]3CCO)cc1C2=O",
        "std_free_energy": -8.43025016784668,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(CC[NH+]1CCCC[C@H]1CCO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH+]3CCCC[C@H]3CCO)cc1C2=O",
        "std_free_energy": -8.406494140625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]