[
  {
    "molid": "mol8017",
    "smiles": "Nc1nc(N)c2cccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2cccnc2n1",
        "std_free_energy": -6.388714790344238,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N)c2cccnc2[nH+]1",
        "std_free_energy": -4.162132263183594,
        "relative_population": 0.20635082887850179
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)c2ccc[nH+]c2n1",
        "std_free_energy": -3.839632987976074,
        "relative_population": 0.1494674282476678
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2cccnc2n1",
        "std_free_energy": -4.1447577476501465,
        "relative_population": 0.20279654954905352
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc2ncccc12",
        "std_free_energy": -4.245314121246338,
        "relative_population": 0.2242495806913849
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc2ncccc2c(N)[nH+]1",
        "std_free_energy": -4.213076591491699,
        "relative_population": 0.21713561263339193
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.61999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]