[
  {
    "molid": "mol26263",
    "smiles": "CNc1ncnc2c1nc(C)c(=O)n2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc2c1nc(C)c(=O)n2C",
        "std_free_energy": -7.333559036254883,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ncnc2c1nc(C)c(=[OH+])n2C",
        "std_free_energy": 2.1355831623077393,
        "relative_population": 0.07837140726262702
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc2c1nc(C)c(=O)n2C",
        "std_free_energy": 1.0857303142547607,
        "relative_population": 0.22392518613657972
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ncnc2c1[nH+]c(C)c(=O)n2C",
        "std_free_energy": 1.2985166311264038,
        "relative_population": 0.18100518707614718
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc2c1nc(C)c(=O)n2C",
        "std_free_energy": 0.8848297595977783,
        "relative_population": 0.2737492551635017
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c2c1nc(C)c(=O)n2C",
        "std_free_energy": 1.0041909217834473,
        "relative_population": 0.24294896436114435
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]