[
  {
    "molid": "mol4944",
    "smiles": "CNc1nc(C)nc2c1cnn2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(C)nc2c1cnn2C",
        "std_free_energy": -7.27924919128418,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(C)[nH+]c2c1cnn2C",
        "std_free_energy": -2.4648969173431396,
        "relative_population": 0.31612627965183154
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(C)nc2c1c[nH+]n2C",
        "std_free_energy": -1.6886872053146362,
        "relative_population": 0.14546449567905623
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1[nH+]c(C)nc2c1cnn2C",
        "std_free_energy": -2.5295958518981934,
        "relative_population": 0.33725546092403
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(C)nc2c1cnn2C",
        "std_free_energy": -2.012824773788452,
        "relative_population": 0.20115376374508226
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]