[
  {
    "molid": "mol7483",
    "smiles": "COc1cc(S)ncn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc(S)ncn1",
        "std_free_energy": -5.7202606201171875,
        "relative_population": 0.9846803978931028
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(S)nc[nH+]1",
        "std_free_energy": 6.516996383666992,
        "relative_population": 0.6292342280502802
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(S)[nH+]cn1",
        "std_free_energy": 7.045929431915283,
        "relative_population": 0.3707657719497198
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc([S-])ncn1",
        "std_free_energy": -4.477028846740723,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.51000022888184,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.98000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]