[
  {
    "molid": "mol9815",
    "smiles": "NCCN(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]CC[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -14.290054321289062,
        "relative_population": 0.9941742838405359
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NCC[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -12.356061935424805,
        "relative_population": 0.21615125581955835
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+]CCN(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -13.643966674804688,
        "relative_population": 0.7835878341958953
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NCCN(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -5.290718078613281,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.57999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.05,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.0500001907349,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]