[
  {
    "molid": "mol36044",
    "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]",
        "std_free_energy": -10.673888206481934,
        "relative_population": 0.7030531386300287
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]",
        "std_free_energy": -9.811334609985352,
        "relative_population": 0.29674669046840046
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]",
        "std_free_energy": -11.123690605163574,
        "relative_population": 0.9996113877467804
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.57000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]