[
  {
    "molid": "mol8442",
    "smiles": "NC(=O)CN(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)C[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -3.614731788635254,
        "relative_population": 0.7700713707625628
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC(=O)CN(CC(=O)O)CC(=O)O",
        "std_free_energy": -2.406017541885376,
        "relative_population": 0.22992862923743712
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -13.46381950378418,
        "relative_population": 0.9652087345161902
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NC(=O)CN(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -12.110859870910645,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.29999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.85,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.62,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.45,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.55999994277954,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.59999990463257,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]