[
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    "molid": "mol11878",
    "smiles": "CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@](C(=O)O)(c1ccccc1)[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -1.8595812320709229,
        "relative_population": 0.3429914918256384
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        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@](C(=O)[O-])(c1ccccc1)[NH+](CC(=O)O)CC(=O)O",
        "std_free_energy": -1.7151997089385986,
        "relative_population": 0.2968788427048042
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        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@](C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O",
        "std_free_energy": -1.9083397388458252,
        "relative_population": 0.36012966546955744
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        "id": "1_1",
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        "smiles": "C[C@](C(=O)O)(c1ccccc1)[NH+](CC(=O)O)CC(=O)O",
        "std_free_energy": 6.843735218048096,
        "relative_population": 1.0
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        "id": "-2_3",
        "charge": -2,
        "smiles": "C[C@](C(=O)[O-])(c1ccccc1)[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -14.4683837890625,
        "relative_population": 0.927061927299817
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        "id": "-3_1",
        "charge": -3,
        "smiles": "C[C@](C(=O)[O-])(c1ccccc1)N(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -9.563310623168945,
        "relative_population": 1.0
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        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@](C(=O)[O-])(c1ccccc1)N(CC(=O)O)CC(=O)O",
        "std_free_energy": -8.633611679077148,
        "relative_population": 0.29744873713434195
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        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@](C(=O)O)(c1ccccc1)[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -8.18476676940918,
        "relative_population": 0.18988089141913583
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        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@](C(=O)[O-])(c1ccccc1)[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -8.041624069213867,
        "relative_population": 0.1645565513154852
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      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "C[C@](C(=O)O)(c1ccccc1)N(CC(=O)[O-])CC(=O)O",
        "std_free_energy": -8.790899276733398,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.66,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.07,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]