[
  {
    "molid": "mol12223",
    "smiles": "O=C(O)CN(CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])Cc1ccccn1)Cc1ccccn1",
        "std_free_energy": -12.784544944763184,
        "relative_population": 0.7869606759328642
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1",
        "std_free_energy": -10.295967102050781,
        "relative_population": 0.06533974068142419
      },
      {
        "id": "0_8",
        "charge": 0,
        "smiles": "O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1ccccn1)Cc1cccc[nH+]1",
        "std_free_energy": -10.987601280212402,
        "relative_population": 0.13048191249291083
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1ccccn1)Cc1ccccn1",
        "std_free_energy": -13.936019897460938,
        "relative_population": 0.9557430546874048
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CCN(CC(=O)[O-])Cc1ccccn1)Cc1ccccn1",
        "std_free_energy": -8.414946556091309,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.84,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]