[
  {
    "molid": "mol32010",
    "smiles": "Oc1ccc(CCOCCCCCCNCCc2ccc(O)c3nc(O)sc23)cc1",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "[O-]c1ccc(CC[NH2+]CCCCCCOCCc2ccc(O)cc2)c2sc(O)nc12",
        "std_free_energy": -5.127213478088379,
        "relative_population": 0.32662613642426463
      },
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "[O-]c1nc2c(O)ccc(CC[NH2+]CCCCCCOCCc3ccc(O)cc3)c2s1",
        "std_free_energy": -5.791173934936523,
        "relative_population": 0.6344615332216389
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Oc1ccc(CCOCCCCCC[NH2+]CCc2ccc(O)c3nc(O)sc23)cc1",
        "std_free_energy": -7.408618927001953,
        "relative_population": 0.9759890435136112
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]