[
  {
    "molid": "mol25802",
    "smiles": "Cc1nc(-c2ccccc2)nc(N)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(-c2ccccc2)nc(N)c1N",
        "std_free_energy": -5.3715057373046875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(-c2ccccc2)nc(N)c1[NH3+]",
        "std_free_energy": -2.80963397026062,
        "relative_population": 0.26254192525843195
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c(-c2ccccc2)nc(N)c1N",
        "std_free_energy": -2.9484505653381348,
        "relative_population": 0.30163792662179584
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(-c2ccccc2)[nH+]c(N)c1N",
        "std_free_energy": -2.6940369606018066,
        "relative_population": 0.23388131244059432
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(-c2ccccc2)nc([NH3+])c1N",
        "std_free_energy": -2.5471880435943604,
        "relative_population": 0.2019388356791778
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]