[
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    "molid": "mol37653",
    "smiles": "C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -11.627152442932129,
        "relative_population": 0.4707101845350878
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "C[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -11.64929485321045,
        "relative_population": 0.4812490903650273
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      {
        "id": "-2_11",
        "charge": -2,
        "smiles": "C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -9.902949333190918,
        "relative_population": 0.9997835667530276
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.19999980926514,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]