[
  {
    "molid": "mol20234",
    "smiles": "CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1ccc(-c2ccc(S(=O)(=O)[NH2+][C@@H](C(=O)[O-])C3CCN(C(=O)OC(C)C)CC3)s2)cc1",
        "std_free_energy": -1.2441456317901611,
        "relative_population": 0.14109249560877463
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1",
        "std_free_energy": -3.05039119720459,
        "relative_population": 0.8589075043912253
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C3CCN(C(=O)OC(C)C)CC3)s2)cc1",
        "std_free_energy": -9.851133346557617,
        "relative_population": 0.9999293844904196
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]