[
  {
    "molid": "mol5169",
    "smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2",
        "std_free_energy": -6.269288539886475,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=[OH+])cc1[C@@H](NC(C)=O)CC2",
        "std_free_energy": 2.5777106285095215,
        "relative_population": 0.9153987774781244
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=[OH+])CC2",
        "std_free_energy": 4.9591217041015625,
        "relative_population": 0.08460122252187557
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]