[
  {
    "molid": "mol36151",
    "smiles": "O=C(O)CN(CCN(CC(=O)O)Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=C([O-])CN(CCN(CC(=O)[O-])Cc1cccc(C(=O)[O-])n1)Cc1cccc(C(=O)[O-])n1",
        "std_free_energy": -8.0648193359375,
        "relative_population": 1.0
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1cccc(C(=O)[O-])n1)Cc1cccc(C(=O)[O-])n1",
        "std_free_energy": -15.23382568359375,
        "relative_population": 0.9785796798446754
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]