[
  {
    "molid": "mol37788",
    "smiles": "CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H]1NC(=O)[C@@H](NC(=O)c2[nH+]cccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O",
        "std_free_energy": 1.0423675775527954,
        "relative_population": 0.13440763757502874
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O",
        "std_free_energy": -0.8201220631599426,
        "relative_population": 0.8655515158906284
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[C@H]1NC(=O)[C@@H](NC(=O)c2[nH+]cccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O",
        "std_free_energy": 9.382817268371582,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]