[
  {
    "molid": "mol25440",
    "smiles": "Cc1ccc(-n2nnnc2C)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(-n2nn[nH+]c2C)cc1",
        "std_free_energy": 12.993060111999512,
        "relative_population": 0.42278905263006394
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(-n2n[nH+]nc2C)cc1",
        "std_free_energy": 13.3548583984375,
        "relative_population": 0.29443994920405575
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc(-n2[nH+]nnc2C)cc1",
        "std_free_energy": 13.395296096801758,
        "relative_population": 0.2827709981658803
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc(-n2n[nH+][nH+]c2C)cc1",
        "std_free_energy": 21.308921813964844,
        "relative_population": 0.32932772357669754
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1ccc(-n2[nH+]n[nH+]c2C)cc1",
        "std_free_energy": 21.274616241455078,
        "relative_population": 0.3408215231590688
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1ccc(-n2[nH+][nH+]nc2C)cc1",
        "std_free_energy": 21.307334899902344,
        "relative_population": 0.3298507532642337
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.11,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]