[
  {
    "molid": "mol29399",
    "smiles": "NN(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -12.390149116516113,
        "relative_population": 0.9995915196651758
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        "id": "1_2",
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        "smiles": "[NH3+][NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -2.4208710193634033,
        "relative_population": 0.9994338369851451
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+]N(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -12.274982452392578,
        "relative_population": 0.6337087771975651
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -11.685192108154297,
        "relative_population": 0.3513557218063652
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NN(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -10.484533309936523,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.32000017166138,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.23,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]