[
  {
    "molid": "mol10701",
    "smiles": "CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O",
        "std_free_energy": -1.1718263626098633,
        "relative_population": 0.2273606582670994
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      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)(C(=O)[O-])[NH+](CC(=O)O)CC(=O)O",
        "std_free_energy": -1.3987507820129395,
        "relative_population": 0.28527738253842455
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)(C(=O)O)[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -1.934295892715454,
        "relative_population": 0.48736195919447606
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      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CC(C)(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -6.492653846740723,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C(=O)[O-])N(CC(=O)O)CC(=O)O",
        "std_free_energy": -7.690462112426758,
        "relative_population": 0.1586392894279919
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)(C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -7.63187837600708,
        "relative_population": 0.1496125973131686
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(C)(C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -8.527055740356445,
        "relative_population": 0.36621721207656605
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC(C)(C(=O)O)N(CC(=O)[O-])CC(=O)O",
        "std_free_energy": -8.409286499023438,
        "relative_population": 0.3255309011822736
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)(C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -14.977778434753418,
        "relative_population": 0.9821853970933263
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.51,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.50999999046326,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.86,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]