[
  {
    "molid": "mol32153",
    "smiles": "COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)c(O)c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)c(O)c2)c1",
        "std_free_energy": -2.512727975845337,
        "relative_population": 0.06719407239803168
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(N)=[NH2+])c([O-])c2)c1",
        "std_free_energy": -5.143340110778809,
        "relative_population": 0.9328059276019683
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(N)=[NH2+])c(O)c2)c1",
        "std_free_energy": -9.307022094726562,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]