[
  {
    "molid": "mol26264",
    "smiles": "CNc1ncc2nc(C)c(=O)n(C)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncc2nc(C)c(=O)n(C)c2n1",
        "std_free_energy": -7.664618968963623,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ncc2nc(C)c(=[OH+])n(C)c2n1",
        "std_free_energy": 1.0729339122772217,
        "relative_population": 0.12700417167841746
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc2c(c[nH+]1)nc(C)c(=O)n2C",
        "std_free_energy": 0.5157456994056702,
        "relative_population": 0.22171840852185998
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ncc2[nH+]c(C)c(=O)n(C)c2n1",
        "std_free_energy": 0.9331616759300232,
        "relative_population": 0.14605630092191954
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH2+]c1ncc2nc(C)c(=O)n(C)c2n1",
        "std_free_energy": 0.1583472192287445,
        "relative_population": 0.31696983982058946
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1ncc2nc(C)c(=O)n(C)c2[nH+]1",
        "std_free_energy": 0.6793761849403381,
        "relative_population": 0.1882512790572135
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]