[
  {
    "molid": "mol11100",
    "smiles": "CCOC(=O)NCCN(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)NCCN(CC(=O)O)CC(=O)O",
        "std_free_energy": -2.7998480796813965,
        "relative_population": 0.09062904972992286
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCOC(=O)NCC[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -5.105826377868652,
        "relative_population": 0.9093709502700771
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCOC(=O)NCC[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -13.594388008117676,
        "relative_population": 0.9662552690352278
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCOC(=O)NCCN(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -9.354463577270508,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.20000004768372,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.57,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]