[
  {
    "molid": "mol4906",
    "smiles": "CSc1nc2ncncc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc2ncncc2[nH]1",
        "std_free_energy": -6.067569255828857,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc2[nH+]cncc2[nH]1",
        "std_free_energy": 2.8901875019073486,
        "relative_population": 0.4372934866178643
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1[nH]c2cncnc2[nH+]1",
        "std_free_energy": 4.220978736877441,
        "relative_population": 0.11556271028360833
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc2nc[nH+]cc2[nH]1",
        "std_free_energy": 2.8679118156433105,
        "relative_population": 0.4471438030985274
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1nc2ncncc2[n-]1",
        "std_free_energy": -3.326350688934326,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.6700001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.95000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]