[
  {
    "molid": "mol7467",
    "smiles": "Oc1cc(S)ncn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1cc(S)ncn1",
        "std_free_energy": -4.636508941650391,
        "relative_population": 0.9958403313571185
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cc(S)nc[nH+]1",
        "std_free_energy": 9.428207397460938,
        "relative_population": 0.5292113582318322
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1cc(S)[nH+]cn1",
        "std_free_energy": 9.545186042785645,
        "relative_population": 0.4707886417681679
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cc(S)ncn1",
        "std_free_energy": -6.005931377410889,
        "relative_population": 0.5699451031246837
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Oc1cc([S-])ncn1",
        "std_free_energy": -5.72430419921875,
        "relative_population": 0.4300548968753163
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1cc([S-])ncn1",
        "std_free_energy": 6.989462852478027,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.32999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.51999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.52,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]