[
  {
    "molid": "mol531",
    "smiles": "CN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1",
        "std_free_energy": -3.497049331665039,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CC[NH+](CCC(c2ccccc2)c2ccccc2)CC1",
        "std_free_energy": -8.354186058044434,
        "relative_population": 0.9747097787411145
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]