[
  {
    "molid": "mol17523",
    "smiles": "CN(C)CCCN1c2ccccc2Sc2ccc(C#N)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCCN1c2ccccc2Sc2ccc(C#N)cc21",
        "std_free_energy": -3.281618356704712,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCCN1c2ccccc2Sc2ccc(C#N)cc21",
        "std_free_energy": -8.46139144897461,
        "relative_population": 0.9489998549863404
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C#N)cc21",
        "std_free_energy": -5.537811279296875,
        "relative_population": 0.05100014501365968
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]