[
  {
    "molid": "mol8114",
    "smiles": "CNc1nc(NC)c2nccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(NC)c2nccnc2n1",
        "std_free_energy": -6.991447448730469,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(NC)c2[nH+]ccnc2n1",
        "std_free_energy": -2.247251510620117,
        "relative_population": 0.07082987655113665
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc([NH2+]C)nc2nccnc12",
        "std_free_energy": -3.571901321411133,
        "relative_population": 0.2663818238815061
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc([NH2+]C)c2nccnc2n1",
        "std_free_energy": -3.6331968307495117,
        "relative_population": 0.2832206333398192
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc2nccnc2c(NC)[nH+]1",
        "std_free_energy": -2.7617290019989014,
        "relative_population": 0.11848168459541979
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1nc(NC)c2nccnc2[nH+]1",
        "std_free_energy": -2.4449617862701416,
        "relative_population": 0.08631394500030119
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CNc1nc(NC)c2ncc[nH+]c2n1",
        "std_free_energy": -3.1504530906677246,
        "relative_population": 0.17477203663181706
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]