[
  {
    "molid": "mol4969",
    "smiles": "CNc1ncnc2scnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc2scnc12",
        "std_free_energy": -7.344141483306885,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c2scnc12",
        "std_free_energy": 2.688270092010498,
        "relative_population": 0.322066299744451
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc2scnc12",
        "std_free_energy": 2.734429121017456,
        "relative_population": 0.3075379195244417
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc2scnc12",
        "std_free_energy": 3.250654935836792,
        "relative_population": 0.18352897929721237
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1ncnc2sc[nH+]c12",
        "std_free_energy": 3.2326314449310303,
        "relative_population": 0.1868668014338948
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.8399999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]