[
  {
    "molid": "mol37802",
    "smiles": "COc1ccc(C[C@@H]2NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C[C@@H]2NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1",
        "std_free_energy": -9.628612518310547,
        "relative_population": 0.8331588215458448
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(C[C@@H]2NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1",
        "std_free_energy": -8.020430564880371,
        "relative_population": 0.1668411784541553
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(C[C@@H]2NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1",
        "std_free_energy": -9.8507719039917,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.34999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]