[
  {
    "molid": "mol28247",
    "smiles": "OCCN(CCO)c1ccc(S)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCC[NH+](CCO)c1ccc([S-])cc1",
        "std_free_energy": -4.2227463722229,
        "relative_population": 0.12692616553969616
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "OCCN(CCO)c1ccc(S)cc1",
        "std_free_energy": -6.150943756103516,
        "relative_population": 0.872884223200895
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "OCCN(CCO)c1ccc([S-])cc1",
        "std_free_energy": -4.413743495941162,
        "relative_population": 0.9999985103343633
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]