[
  {
    "molid": "mol16072",
    "smiles": "CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1",
        "std_free_energy": -6.589027404785156,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)[nH+]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1",
        "std_free_energy": -0.38372597098350525,
        "relative_population": 0.2677806864025683
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc([NH3+])n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1",
        "std_free_energy": -0.685232937335968,
        "relative_population": 0.36201124595824774
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)[NH2+]S(=O)(=O)N1CCOCC1",
        "std_free_energy": 0.07882537692785263,
        "relative_population": 0.16861482357493676
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)[NH+]1CCOCC1",
        "std_free_energy": -0.0998096838593483,
        "relative_population": 0.2015932440642472
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]