[
  {
    "molid": "mol8204",
    "smiles": "CNc1ncnc2ncc(O)nc12",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CNc1ncnc2ncc(O)nc12",
        "std_free_energy": -6.19948148727417,
        "relative_population": 0.9988260433257845
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ncnc2[nH+]cc(O)nc12",
        "std_free_energy": 2.6256794929504395,
        "relative_population": 0.10855925017367418
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc2ncc(O)nc12",
        "std_free_energy": 1.6446905136108398,
        "relative_population": 0.2895375768771834
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc2ncc(O)nc12",
        "std_free_energy": 1.8437187671661377,
        "relative_population": 0.23728378604029088
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c2ncc(O)nc12",
        "std_free_energy": 1.752525806427002,
        "relative_population": 0.25993972962370404
      },
      {
        "id": "1_11",
        "charge": 1,
        "smiles": "CNc1ncnc2ncc(O)[nH+]c12",
        "std_free_energy": 2.662637948989868,
        "relative_population": 0.10462030491529889
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]