[
  {
    "molid": "mol17657",
    "smiles": "O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1",
        "std_free_energy": -5.1884765625,
        "relative_population": 0.6693127559114138
      },
      {
        "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)c1cnc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1",
        "std_free_energy": -4.421239852905273,
        "relative_population": 0.31075808225429186
      },
      {
        "id": "2_6",
        "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)c1cnc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1",
        "std_free_energy": -2.77714467048645,
        "relative_population": 0.9907208825786918
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]