[
  {
    "molid": "mol18121",
    "smiles": "O=C1CN(C(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(c4ccccc4)N4CCNC(=O)C4)cc3)cc2)c2ccccc2)CCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CN([C@H](C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N4CCNC(=O)C4)cc3)cc2)c2ccccc2)CCN1",
        "std_free_energy": -7.062520503997803,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1CN([C@@H](C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](c4ccccc4)[NH+]4CCNC(=O)C4)cc3)cc2)c2ccccc2)CCN1",
        "std_free_energy": -6.113949775695801,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]