[
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    "molid": "mol29459",
    "smiles": "Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)[O-]",
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        "id": "2_3",
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        "smiles": "Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)O",
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        "id": "3_1",
        "charge": 3,
        "smiles": "Cn1c[nH+]cc1C[C@H](NC(=[OH+])CC[NH3+])C(=O)O",
        "std_free_energy": 10.484450340270996,
        "relative_population": 0.9389716425778736
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      {
        "id": "3_4",
        "charge": 3,
        "smiles": "Cn1c[nH+]cc1C[C@H](NC(=[OH+])CCN)C(O)=[OH+]",
        "std_free_energy": 13.265830993652344,
        "relative_population": 0.05817202829823328
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1cncc1C[C@H](NC(=O)CCN)C(=O)[O-]",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.64000010490417,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.65,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]