[
  {
    "molid": "mol19290",
    "smiles": "CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1)C(C1CCCCC1)C1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1)C(C1CCCCC1)C1CCCCC1",
        "std_free_energy": -5.87183952331543,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)[nH+]c1)C(C1CCCCC1)C1CCCCC1",
        "std_free_energy": -3.493476390838623,
        "relative_population": 0.6237868622268493
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc([NH3+])nc1)C(C1CCCCC1)C1CCCCC1",
        "std_free_energy": -2.987823486328125,
        "relative_population": 0.37621313777315074
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]