[
  {
    "molid": "mol4904",
    "smiles": "CSc1ncc2[nH]cnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ncc2[nH]cnc2n1",
        "std_free_energy": -6.582700729370117,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1ncc2[nH]cnc2[nH+]1",
        "std_free_energy": 5.132980823516846,
        "relative_population": 0.2801249904657277
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc2nc[nH]c2c[nH+]1",
        "std_free_energy": 4.662300109863281,
        "relative_population": 0.44850355672675457
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1ncc2[nH]c[nH+]c2n1",
        "std_free_energy": 5.164728164672852,
        "relative_population": 0.27137145280751784
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1ncc2[n-]cnc2n1",
        "std_free_energy": -1.4346730709075928,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.9099998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.9099999666214,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]