[
  {
    "molid": "mol26209",
    "smiles": "Cc1cnc2c(n1)N=CN[C@@H]2O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cnc2c(n1)N=CN[C@@H]2O",
        "std_free_energy": -7.964885711669922,
        "relative_population": 0.999997605858103
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc2c(n1)[NH+]=CN[C@@H]2O",
        "std_free_energy": -0.21683162450790405,
        "relative_population": 0.28890344665909623
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc2c([nH+]1)N=CN[C@@H]2O",
        "std_free_energy": 0.02204851806163788,
        "relative_population": 0.22751414109433432
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2c(n1)N=CN[C@@H]2O",
        "std_free_energy": -0.7319537997245789,
        "relative_population": 0.4835790093919315
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cnc2c(n1)N=C[N-][C@@H]2O",
        "std_free_energy": -0.5540072917938232,
        "relative_population": 0.9743987683092714
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]