[
  {
    "molid": "mol18070",
    "smiles": "COCCOCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCOCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1",
        "std_free_energy": -5.017908096313477,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCCOCC[NH+](CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1",
        "std_free_energy": -6.289527893066406,
        "relative_population": 0.9885884854448949
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COCCOCCN(CCOC)Cc1cc2cc(S([NH-])(=O)=O)oc2s1",
        "std_free_energy": 0.7683577537536621,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]