[
  {
    "molid": "mol25992",
    "smiles": "c1ccc(-c2nnnn2-c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2n[nH+]nn2-c2ccccc2)cc1",
        "std_free_energy": 14.68088150024414,
        "relative_population": 0.3689989875812927
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2nn[nH+]n2-c2ccccc2)cc1",
        "std_free_energy": 14.7412748336792,
        "relative_population": 0.3473734989461599
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(-c2[nH+]nnn2-c2ccccc2)cc1",
        "std_free_energy": 14.944013595581055,
        "relative_population": 0.2836275134725475
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(-c2[nH+][nH+]nn2-c2ccccc2)cc1",
        "std_free_energy": 21.323436737060547,
        "relative_population": 0.3271929271817282
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "c1ccc(-c2n[nH+][nH+]n2-c2ccccc2)cc1",
        "std_free_energy": 21.31534767150879,
        "relative_population": 0.32985034574402805
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "c1ccc(-c2[nH+]n[nH+]n2-c2ccccc2)cc1",
        "std_free_energy": 21.276382446289062,
        "relative_population": 0.3429567270742438
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.96,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]