[
  {
    "molid": "mol16752",
    "smiles": "CCCCC(C(=O)Nc1c(C)cccc1C)N(CC)CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC[C@H](C(=O)Nc1c(C)cccc1C)N(CC)CC",
        "std_free_energy": -5.483909606933594,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[C@H](C(=O)Nc1c(C)cccc1C)[NH+](CC)CC",
        "std_free_energy": -7.411993026733398,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]