[
  {
    "molid": "mol31995",
    "smiles": "O=S(=O)(CCCOCCCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCCCc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -3.571509838104248,
        "relative_population": 0.20684473262967423
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCCCc1ccccc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -4.602745532989502,
        "relative_population": 0.5801021001458044
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        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -3.600987672805786,
        "relative_population": 0.2130328251664571
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)(CCCOCCCCc1ccccc1)CCNCCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -1.5971838235855103,
        "relative_population": 0.8397582808926035
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=S(=O)(CCCOCCCCc1ccccc1)CCNCCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": 0.0617423951625824,
        "relative_population": 0.15984232663770967
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]