[
  {
    "molid": "mol26285",
    "smiles": "Cc1cnc2cnc(-c3ccccc3)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2cnc(-c3ccccc3)nc2n1",
        "std_free_energy": -8.632710456848145,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc2cnc(-c3ccccc3)[nH+]c2n1",
        "std_free_energy": -0.9478793740272522,
        "relative_population": 0.3587039337403617
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2cnc(-c3ccccc3)nc2n1",
        "std_free_energy": 0.106123186647892,
        "relative_population": 0.1250226336937691
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc2c[nH+]c(-c3ccccc3)nc2n1",
        "std_free_energy": -0.8285723924636841,
        "relative_population": 0.31836240414768185
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cnc2cnc(-c3ccccc3)nc2[nH+]1",
        "std_free_energy": -0.3531996011734009,
        "relative_population": 0.1979110284181874
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]