[
  {
    "molid": "mol31980",
    "smiles": "O=S(=O)(CCCOCCc1ccc(F)cc1)CCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1ccc(F)cc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -4.881077766418457,
        "relative_population": 0.6952526877510813
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1ccc(F)cc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -3.518789768218994,
        "relative_population": 0.17803628196480734
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1ccc(F)cc1)CCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -3.178520917892456,
        "relative_population": 0.12668687749025892
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)(CCCOCCc1ccc(F)cc1)CCNCCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": 0.29578083753585815,
        "relative_population": 0.1351653468451227
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=S(=O)(CCCOCCc1ccc(F)cc1)CCNCCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -1.5595128536224365,
        "relative_population": 0.8641898786344976
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]