[
  {
    "molid": "mol16811",
    "smiles": "CN(c1nc2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(c1nc2ccccc2s1)C1CC[NH+](C[C@H](O)COc2ccc(F)c(F)c2)CC1",
        "std_free_energy": -8.411331176757812,
        "relative_population": 0.8467515947933733
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](c1nc2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1",
        "std_free_energy": -6.475302696228027,
        "relative_population": 0.1221657702032067
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](c1nc2ccccc2s1)C1CC[NH+](C[C@H](O)COc2ccc(F)c(F)c2)CC1",
        "std_free_energy": -0.11605989933013916,
        "relative_population": 0.5412890790306931
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN(c1[nH+]c2ccccc2s1)C1CC[NH+](C[C@H](O)COc2ccc(F)c(F)c2)CC1",
        "std_free_energy": 0.07676087319850922,
        "relative_population": 0.4463630818169066
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]