[
  {
    "molid": "mol7531",
    "smiles": "Nc1nc(N)c(C=O)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c(C=O)c(N)n1",
        "std_free_energy": -7.233676910400391,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N)c(C=O)c([NH3+])n1",
        "std_free_energy": -3.2049970626831055,
        "relative_population": 0.404095127385822
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)c(C=O)c(N)[nH+]1",
        "std_free_energy": -2.657189130783081,
        "relative_population": 0.23365423214632208
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc(N)c1C=O",
        "std_free_energy": -3.0956830978393555,
        "relative_population": 0.3622506404678559
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.57000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]