[
  {
    "molid": "mol25791",
    "smiles": "Nc1cnc(-c2ccccc2)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnc(-c2ccccc2)nc1N",
        "std_free_energy": -5.37248420715332,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cnc(-c2ccccc2)nc1[NH3+]",
        "std_free_energy": -2.0238571166992188,
        "relative_population": 0.20874384319921613
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c[nH+]c(-c2ccccc2)nc1N",
        "std_free_energy": -2.0989201068878174,
        "relative_population": 0.22501585352383738
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cnc(-c2ccccc2)[nH+]c1N",
        "std_free_energy": -2.2184925079345703,
        "relative_population": 0.25359620574426933
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(-c2ccccc2)ncc1[NH3+]",
        "std_free_energy": -2.4278147220611572,
        "relative_population": 0.31264409753267736
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]