[
  {
    "molid": "mol32157",
    "smiles": "COc1c(Cl)cc(Cl)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)cc2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(Cl)cc(Cl)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)cc2)c1",
        "std_free_energy": -1.1508653163909912,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c(Cl)cc(Cl)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(N)=[NH2+])cc2)c1",
        "std_free_energy": -9.790555953979492,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]