[
  {
    "molid": "mol32011",
    "smiles": "O=S(=O)(CCCOCCSc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCSc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -3.452927350997925,
        "relative_population": 0.15777490437221933
      },
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        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCSc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -3.545145034790039,
        "relative_population": 0.17301651375267524
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      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCSc1ccccc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -4.8978142738342285,
        "relative_population": 0.6691821426975039
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)(CCCOCCSc1ccccc1)CCNCCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -1.59889554977417,
        "relative_population": 0.8695365081886803
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=S(=O)(CCCOCCSc1ccccc1)CCNCCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": 0.30267781019210815,
        "relative_population": 0.129850911862348
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]