[
  {
    "molid": "mol37770",
    "smiles": "CNC(=N)c1nc[nH]c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=N)c1nc[nH]c1N",
        "std_free_energy": -4.8049116134643555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=N)c1[nH+]c[nH]c1N",
        "std_free_energy": -6.1056060791015625,
        "relative_population": 0.22608449201698583
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=[NH2+])c1nc[nH]c1N",
        "std_free_energy": -7.012611389160156,
        "relative_population": 0.5599872961052015
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=N)c1nc[nH]c1[NH3+]",
        "std_free_energy": -6.050337791442871,
        "relative_population": 0.21392821187781272
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]