[
  {
    "molid": "mol4833",
    "smiles": "CSc1ncc2nccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ncc2nccnc2n1",
        "std_free_energy": -6.830593109130859,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc2nccnc2c[nH+]1",
        "std_free_energy": 2.2125818729400635,
        "relative_population": 0.22009512211555496
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1ncc2nccnc2[nH+]1",
        "std_free_energy": 2.03715181350708,
        "relative_population": 0.2623002619640352
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1ncc2[nH+]ccnc2n1",
        "std_free_energy": 2.549426555633545,
        "relative_population": 0.15715225986804895
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CSc1ncc2ncc[nH+]c2n1",
        "std_free_energy": 1.7192819118499756,
        "relative_population": 0.36045235605236076
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]