[
  {
    "molid": "mol15314",
    "smiles": "CCOC(=O)COc1ccc(Oc2ccc(O)c(CN)c2)c(Cl)c1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)COc1ccc(Oc2ccc(O)c(CN)c2)c(Cl)c1Cl",
        "std_free_energy": -3.386183500289917,
        "relative_population": 0.3183668119966779
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCOC(=O)COc1ccc(Oc2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl",
        "std_free_energy": -4.147470951080322,
        "relative_population": 0.6816331880033222
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)COc1ccc(Oc2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl",
        "std_free_energy": -8.622068405151367,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.5500002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.55000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]