[
  {
    "molid": "mol21093",
    "smiles": "CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OCC56CCC(CC5)O6)c4)c4c(N)ncnc43)C2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@]56CC[C@H](CC5)O6)c4)c4c(N)ncnc43)C2)CC1",
        "std_free_energy": -5.300644874572754,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@]56CC[C@H](CC5)O6)c4)c4c([NH3+])ncnc43)C2)CC1",
        "std_free_energy": -5.4624457359313965,
        "relative_population": 0.12592858818088676
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)N1CC[NH+]([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@]56CC[C@H](CC5)O6)c4)c4c(N)ncnc43)C2)CC1",
        "std_free_energy": -7.322381019592285,
        "relative_population": 0.8088797530414068
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]