[
  {
    "molid": "mol12689",
    "smiles": "COc1ccc(NCCS)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc(NCCS)cc1",
        "std_free_energy": -4.8640642166137695,
        "relative_population": 0.9948546475011975
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc([NH2+]CCS)cc1",
        "std_free_energy": -2.3637027740478516,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(NCC[S-])cc1",
        "std_free_energy": 2.497812271118164,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.69999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.3000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]