[
  {
    "molid": "mol17656",
    "smiles": "O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1",
    "microspecies": [
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1",
        "std_free_energy": -3.9154019355773926,
        "relative_population": 0.2842310641148449
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1",
        "std_free_energy": -4.823398113250732,
        "relative_population": 0.7047081116664157
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1",
        "std_free_energy": -1.9358410835266113,
        "relative_population": 0.9862623720155534
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]