[
  {
    "molid": "mol18065",
    "smiles": "COCCOCCCNCc1cc2cc(S(N)(=O)=O)oc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCOCCCNCc1cc2cc(S(N)(=O)=O)oc2s1",
        "std_free_energy": -3.333240032196045,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCCOCCC[NH2+]Cc1cc2cc(S(N)(=O)=O)oc2s1",
        "std_free_energy": -7.910329818725586,
        "relative_population": 0.9888746984543952
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COCCOCCCNCc1cc2cc(S([NH-])(=O)=O)oc2s1",
        "std_free_energy": 2.544363021850586,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]