[
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    "molid": "mol37280",
    "smiles": "C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)CN)C(=O)[O-]",
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        "relative_population": 0.22175341494520298
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        "id": "0_2",
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        "smiles": "C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)C[NH3+])C(=O)[O-]",
        "std_free_energy": -10.66860294342041,
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        "id": "1_4",
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        "smiles": "C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)C[NH3+])C(=O)[O-]",
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        "id": "2_3",
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        "std_free_energy": -1.5089695453643799,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.63000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.03999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]