[
  {
    "molid": "mol31937",
    "smiles": "CCCN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC[NH+](CCCOCCOCCc1ccccc1)CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -4.907470226287842,
        "relative_population": 0.321299861143792
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CCC[NH+](CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -5.6141510009765625,
        "relative_population": 0.6513555211896609
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH+](CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -6.7597174644470215,
        "relative_population": 0.9687896735505243
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]