[
  {
    "molid": "mol31964",
    "smiles": "O=C(CCOCCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(CCOCCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -4.257104873657227,
        "relative_population": 0.2867579580258921
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(CCOCCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -5.085999965667725,
        "relative_population": 0.6569011825684146
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C(CCOCCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -2.624720811843872,
        "relative_population": 0.056050577137530526
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(CCOCCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -6.662715911865234,
        "relative_population": 0.9679011655563836
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]