[
  {
    "molid": "mol17416",
    "smiles": "O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -3.535003900527954,
        "relative_population": 0.17146219235285748
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1ccccc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -4.855644702911377,
        "relative_population": 0.6422666704208205
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -3.6177334785461426,
        "relative_population": 0.18625046754549215
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=S(=O)(CCCOCCc1ccccc1)CC[NH2+]CCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -4.904160499572754,
        "relative_population": 0.9867062371133551
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -0.1995001882314682,
        "relative_population": 0.20443291082687776
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -1.5578209161758423,
        "relative_population": 0.7951737030465488
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]