[
  {
    "molid": "mol26201",
    "smiles": "Cn1ccnc2c(=O)ncnc1-2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccnc2c(=O)ncnc1-2",
        "std_free_energy": -7.482170104980469,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1ccnc2c(=O)nc[nH+]c1-2",
        "std_free_energy": 2.594536304473877,
        "relative_population": 0.2564301312505708
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1ccnc2c(=[OH+])ncnc1-2",
        "std_free_energy": 3.640219211578369,
        "relative_population": 0.09012281287396397
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cc[nH+]c2c(=O)ncnc1-2",
        "std_free_energy": 3.02529239654541,
        "relative_population": 0.1666840563895204
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1ccnc2c(=O)[nH+]cnc1-2",
        "std_free_energy": 1.9536151885986328,
        "relative_population": 0.4867629994859449
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]