[
  {
    "molid": "mol26413",
    "smiles": "CNCc1cnc2ccccn12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNCc1cnc2ccccn12",
        "std_free_energy": -2.9620351791381836,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNCc1c[nH+]c2ccccn12",
        "std_free_energy": -6.348335266113281,
        "relative_population": 0.08799376928377489
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]Cc1cnc2ccccn12",
        "std_free_energy": -8.686716079711914,
        "relative_population": 0.9120062307162251
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]