[
  {
    "molid": "mol18119",
    "smiles": "O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(c3ccccc3)N3CCC(O)CC3)cc2)cc1)[C@@H]1CCCN1C(=O)C(c1ccccc1)N1CCC(O)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCC(O)CC3)cc2)cc1)[C@@H]1CCCN1C(=O)[C@H](c1ccccc1)N1CCC(O)CC1",
        "std_free_energy": -5.597947120666504,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCC(O)CC3)cc2)cc1)[C@@H]1CCCN1C(=O)[C@H](c1ccccc1)[NH+]1CCC(O)CC1",
        "std_free_energy": -7.824606895446777,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]