[
  {
    "molid": "mol22626",
    "smiles": "Cc1ccccc1N(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1N(CC(=O)O)CC(=O)O",
        "std_free_energy": -2.439023017883301,
        "relative_population": 0.10470198796400496
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      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccccc1[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -4.585061550140381,
        "relative_population": 0.895298012035995
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1[NH+](CC(=O)O)CC(=O)O",
        "std_free_energy": 7.209829330444336,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccccc1N(CC(=O)[O-])CC(=O)O",
        "std_free_energy": -9.80868911743164,
        "relative_population": 0.052151601942619544
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ccccc1[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -12.708728790283203,
        "relative_population": 0.9478483980573805
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1ccccc1N(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -9.58515739440918,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.57999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.65,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]