[
  {
    "molid": "mol7284",
    "smiles": "Nc1nc(O)nc(O)c1N",
    "microspecies": [
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "Nc1nc(O)nc(O)c1N",
        "std_free_energy": -6.527395248413086,
        "relative_population": 0.9999625541169048
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(O)nc(O)c1[NH3+]",
        "std_free_energy": 1.859692096710205,
        "relative_population": 0.3660346352479206
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1[nH+]c(O)nc(O)c1N",
        "std_free_energy": 2.6847105026245117,
        "relative_population": 0.1604062331692298
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Nc1c([NH3+])nc(O)nc1O",
        "std_free_energy": 1.8790594339370728,
        "relative_population": 0.3590137266395629
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1nc(O)[nH+]c(O)c1N",
        "std_free_energy": 3.025609016418457,
        "relative_population": 0.1140698569564145
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.55999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]