[
  {
    "molid": "mol32886",
    "smiles": "CC(C)C(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C",
        "std_free_energy": -10.105083465576172,
        "relative_population": 0.9994257589607296
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C",
        "std_free_energy": -3.404235363006592,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C",
        "std_free_energy": -7.177624702453613,
        "relative_population": 0.9902365950839569
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc([O-])cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C",
        "std_free_energy": 0.8554176688194275,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]