[
  {
    "molid": "mol37723",
    "smiles": "N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -11.445530891418457,
        "relative_population": 0.5075834008241032
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -11.265287399291992,
        "relative_population": 0.4238660738973377
      },
      {
        "id": "-2_24",
        "charge": -2,
        "smiles": "N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -9.474883079528809,
        "relative_population": 0.9998926130683228
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.09999990463257,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]