[
  {
    "molid": "mol21246",
    "smiles": "COc1cc(C[C@H](N)C(=O)N[C@H]2C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC2(C)C)ccc1O",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COc1cc(C[C@H](N)C(=O)N[C@H]2C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(=O)[O-])C(C)(C)SSC2(C)C)ccc1O",
        "std_free_energy": -8.146280288696289,
        "relative_population": 0.9941497748976944
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1cc(C[C@H](N)C(=O)N[C@H]2C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(=O)[O-])C(C)(C)SSC2(C)C)ccc1[O-]",
        "std_free_energy": 0.30252671241760254,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]