[
  {
    "molid": "mol17418",
    "smiles": "O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCc1ccccc1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CCOCCc1ccccc1",
        "std_free_energy": -4.041681289672852,
        "relative_population": 0.1928081914456352
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CCOCCc1ccccc1",
        "std_free_energy": -5.433426380157471,
        "relative_population": 0.7754480245469649
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)CCOCCc1ccccc1",
        "std_free_energy": -5.9469709396362305,
        "relative_population": 0.9706229259588502
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)(CCCNCCc1ccc(O)c2nc([O-])sc12)CCOCCc1ccccc1",
        "std_free_energy": 0.26777419447898865,
        "relative_population": 0.8101213991034403
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=S(=O)(CCCNCCc1ccc([O-])c2nc(O)sc12)CCOCCc1ccccc1",
        "std_free_energy": 1.7433056831359863,
        "relative_population": 0.18524006327856543
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]