[
  {
    "molid": "mol15313",
    "smiles": "CCOC(=O)COc1ccc(Cc2ccc(O)c(CN)c2)c(Cl)c1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)COc1ccc(Cc2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl",
        "std_free_energy": -3.975506067276001,
        "relative_population": 0.7221462854534811
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCOC(=O)COc1ccc(Cc2ccc(O)c(CN)c2)c(Cl)c1Cl",
        "std_free_energy": -3.0203731060028076,
        "relative_population": 0.2778537145465188
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)COc1ccc(Cc2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl",
        "std_free_energy": -8.66250228881836,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.7299995,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.72999954223633,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]