[
  {
    "molid": "mol7285",
    "smiles": "Cc1nc(N)nc(N)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc(N)c1C",
        "std_free_energy": -4.708437442779541,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)nc([NH3+])c1C",
        "std_free_energy": -6.9690399169921875,
        "relative_population": 0.2720693146830164
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N)nc(N)c1C",
        "std_free_energy": -7.264466285705566,
        "relative_population": 0.3655793062942732
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc(N)c1C",
        "std_free_energy": -6.909822463989258,
        "relative_population": 0.25642581800436837
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c(N)c1C",
        "std_free_energy": -6.02571964263916,
        "relative_population": 0.10592556101834195
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]