[
  {
    "molid": "mol37055",
    "smiles": "COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)[O-])C(=O)N[C@H](Cc2ccc(C(N)=[NH2+])cc2)C(=O)N2CCCCC2)c(C)c1C",
        "std_free_energy": -10.521387100219727,
        "relative_population": 0.9912681848715391
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)[O-])C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C",
        "std_free_energy": -6.066251754760742,
        "relative_population": 0.9997423291540495
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.89999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]