[
  {
    "molid": "mol32260",
    "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](CN)C(N)=O)[C@@H](C)O)C(C)C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "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](CN)C(N)=O)[C@@H](C)O)C(C)C",
        "std_free_energy": -4.356855869293213,
        "relative_population": 0.8880554595862625
      },
      {
        "id": "0_3",
        "charge": 0,
        "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](C[NH3+])C(N)=O)[C@@H](C)O)C(C)C",
        "std_free_energy": -1.7222201824188232,
        "relative_population": 0.06371362982317186
      },
      {
        "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](CN)C(N)=O)[C@@H](C)O)C(C)C",
        "std_free_energy": 2.8118598461151123,
        "relative_population": 0.9926143817247172
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]