[
  {
    "molid": "mol25995",
    "smiles": "Brc1cccc(-n2cnnn2)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Brc1cccc(-n2c[nH+]nn2)c1",
        "std_free_energy": 15.450262069702148,
        "relative_population": 0.24191086908270493
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Brc1cccc(-n2cn[nH+]n2)c1",
        "std_free_energy": 15.035877227783203,
        "relative_population": 0.3661174525974605
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Brc1cccc(-n2cnn[nH+]2)c1",
        "std_free_energy": 14.967641830444336,
        "relative_population": 0.3919716783198346
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Brc1cccc(-n2c[nH+][nH+]n2)c1",
        "std_free_energy": 21.22913360595703,
        "relative_population": 0.3160186789803252
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Brc1cccc(-n2c[nH+]n[nH+]2)c1",
        "std_free_energy": 21.12298583984375,
        "relative_population": 0.35140840309263816
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Brc1cccc(-n2cn[nH+][nH+]2)c1",
        "std_free_energy": 21.178075790405273,
        "relative_population": 0.3325729179270368
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]