[
  {
    "molid": "mol31943",
    "smiles": "[O-][S+](CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1ccc(CC[NH2+]CCC[S@+]([O-])CCOCCc2ccccc2)c2sc(O)nc12",
        "std_free_energy": -4.742050647735596,
        "relative_population": 0.3385364143446898
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "[O-]c1nc2c(O)ccc(CC[NH2+]CCC[S@+]([O-])CCOCCc3ccccc3)c2s1",
        "std_free_energy": -5.371088981628418,
        "relative_population": 0.6350285738513418
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "[O-][S@@+](CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)CCOCCc1ccccc1",
        "std_free_energy": -5.361993789672852,
        "relative_population": 0.9505934686578431
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]