[
  {
    "molid": "mol14300",
    "smiles": "NC(Cc1c[nH]cn1)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -10.966466903686523,
        "relative_population": 0.5112981057598194
      },
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        "id": "0_3",
        "charge": 0,
        "smiles": "N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -10.921058654785156,
        "relative_population": 0.4886001903591536
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        "id": "1_2",
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        "smiles": "[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -10.255906105041504,
        "relative_population": 0.9990282352949341
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        "id": "2_1",
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        "smiles": "[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O",
        "std_free_energy": -0.2512205243110657,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
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        "smiles": "N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -8.759010314941406,
        "relative_population": 0.9999999666350307
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.8200002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.23000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.4000001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.40000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]