[
  {
    "molid": "mol32264",
    "smiles": "CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCCC[NH3+])C(N)=O)[C@@H](C)O)C(C)C",
        "std_free_energy": -9.484519958496094,
        "relative_population": 0.713486020815146
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C",
        "std_free_energy": -8.567479133605957,
        "relative_population": 0.2851804162405906
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCCC[NH3+])C(N)=O)[C@@H](C)O)C(C)C",
        "std_free_energy": -10.078256607055664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.24,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]