[
  {
    "molid": "mol31950",
    "smiles": "O=S(=O)(CCNCCc1ccc(O)c2nc(O)sc12)NCCOCCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(CC[NH2+]CCc1ccc(O)c2nc([O-])sc12)NCCOCCc1ccccc1",
        "std_free_energy": -4.911527156829834,
        "relative_population": 0.5843647678190866
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(CCNCCc1ccc(O)c2nc(O)sc12)NCCOCCc1ccccc1",
        "std_free_energy": -3.3093340396881104,
        "relative_population": 0.11772274876681138
      },
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "O=S(=O)(CC[NH2+]CCc1ccc([O-])c2nc(O)sc12)NCCOCCc1ccccc1",
        "std_free_energy": -4.237605094909668,
        "relative_population": 0.29785396866335584
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)(CCNCCc1ccc([O-])c2nc(O)sc12)NCCOCCc1ccccc1",
        "std_free_energy": -0.14362311363220215,
        "relative_population": 0.3393798985605934
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=S(=O)(CCNCCc1ccc(O)c2nc([O-])sc12)NCCOCCc1ccccc1",
        "std_free_energy": -0.7809998989105225,
        "relative_population": 0.6419413278851687
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]