[
  {
    "molid": "mol4834",
    "smiles": "CSc1ncnc2nccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ncnc2nccnc12",
        "std_free_energy": -7.777044296264648,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1ncnc2ncc[nH+]c12",
        "std_free_energy": 7.201236248016357,
        "relative_population": 0.07955389567358546
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc[nH+]c2nccnc12",
        "std_free_energy": 5.393704891204834,
        "relative_population": 0.48491134566233457
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1[nH+]cnc2nccnc12",
        "std_free_energy": 6.475335121154785,
        "relative_population": 0.1644054859893397
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CSc1ncnc2[nH+]ccnc12",
        "std_free_energy": 5.9750752449035645,
        "relative_population": 0.27112927267474024
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.58999991416931,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]