[
  {
    "molid": "mol29558",
    "smiles": "CC1=N/C(=C/c2cccnc2)C(=O)O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=N/C(=C/c2cccnc2)C(=O)O1",
        "std_free_energy": -6.38975715637207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=N/C(=C/c2ccc[nH+]c2)C(=O)O1",
        "std_free_energy": -1.3354207277297974,
        "relative_population": 0.6781773108025149
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=N/C(=C/c2cccnc2)C(=[OH+])O1",
        "std_free_energy": 1.2398604154586792,
        "relative_population": 0.05163127693037366
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=[NH+]/C(=C/c2cccnc2)C(=O)O1",
        "std_free_energy": -0.41514259576797485,
        "relative_population": 0.2701914122671114
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]