[
  {
    "molid": "mol4267",
    "smiles": "Nc1ncnc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc(N)n1",
        "std_free_energy": -7.320967197418213,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncnc([NH3+])n1",
        "std_free_energy": -2.1128687858581543,
        "relative_population": 0.4153033506543641
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c(N)n1",
        "std_free_energy": -1.747698187828064,
        "relative_population": 0.2882530155311938
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncnc(N)[nH+]1",
        "std_free_energy": -1.7757166624069214,
        "relative_population": 0.2964436338144421
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.88000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.91000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]