[
  {
    "molid": "mol4966",
    "smiles": "Nc1ncnc2scnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2scnc12",
        "std_free_energy": -7.132061004638672,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2scnc12",
        "std_free_energy": 2.5631256103515625,
        "relative_population": 0.3875733413171773
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2scnc12",
        "std_free_energy": 2.8742239475250244,
        "relative_population": 0.28395244064674247
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2scnc12",
        "std_free_energy": 3.6425158977508545,
        "relative_population": 0.13169844629833555
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncnc2sc[nH+]c12",
        "std_free_energy": 3.2409658432006836,
        "relative_population": 0.19677577173774458
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]