[
  {
    "molid": "mol36703",
    "smiles": "COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C",
        "std_free_energy": -4.123286247253418,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)C(=O)N[C@H](Cc2ccc(C(N)=[NH2+])cc2)C(=O)N2CCCCC2)c(C)c1C",
        "std_free_energy": -8.827081680297852,
        "relative_population": 0.9940709125385321
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]