[
  {
    "molid": "mol32262",
    "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](CCCN)C(N)=O)[C@@H](C)O)C(C)C",
    "microspecies": [
      {
        "id": "1_1",
        "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](CCC[NH3+])C(N)=O)[C@@H](C)O)C(C)C",
        "std_free_energy": -9.08915901184082,
        "relative_population": 0.6247376034168014
      },
      {
        "id": "1_2",
        "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](CCCN)C(N)=O)[C@@H](C)O)C(C)C",
        "std_free_energy": -8.573272705078125,
        "relative_population": 0.37295039453813006
      },
      {
        "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](CCC[NH3+])C(N)=O)[C@@H](C)O)C(C)C",
        "std_free_energy": -9.820064544677734,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.83,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]