[
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    "molid": "mol10241",
    "smiles": "CC(C(=O)O)N(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O",
        "std_free_energy": -0.9002348184585571,
        "relative_population": 0.19407108376913093
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        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O",
        "std_free_energy": -1.4177625179290771,
        "relative_population": 0.3256268854051819
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        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -1.8064254522323608,
        "relative_population": 0.48030203082568723
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        "id": "-3_1",
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        "smiles": "C[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -7.975440502166748,
        "relative_population": 1.0
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        "id": "-1_1",
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        "smiles": "C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O",
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        "relative_population": 0.32569068377135807
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        "id": "-1_2",
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        "smiles": "C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -7.766047954559326,
        "relative_population": 0.2223871385913256
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        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O",
        "std_free_energy": -8.047379493713379,
        "relative_population": 0.2946391153878845
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        "id": "-1_4",
        "charge": -1,
        "smiles": "C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -7.419675350189209,
        "relative_population": 0.1572830622494317
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      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]",
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        "relative_population": 0.9630666568012376
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.57,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.57000005245209,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.47,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]