[
  {
    "molid": "mol558",
    "smiles": "CN(C)c1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1",
        "std_free_energy": -3.1352171897888184,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc(S(=O)(=O)NC(=O)N2CCC([NH+]3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1",
        "std_free_energy": -6.926573753356934,
        "relative_population": 0.8892454622308235
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1",
        "std_free_energy": -4.843516826629639,
        "relative_population": 0.1107545377691765
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]