[
  {
    "molid": "mol26006",
    "smiles": "Cn1nnc(-c2ccc(Br)cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nnc(-c2ccc(Br)cc2)n1",
        "std_free_energy": -6.30003023147583,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nnc(-c2ccc(Br)cc2)[nH+]1",
        "std_free_energy": 11.129440307617188,
        "relative_population": 0.14200340743408163
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nc(-c2ccc(Br)cc2)n[nH+]1",
        "std_free_energy": 9.642987251281738,
        "relative_population": 0.6278517738222174
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1n[nH+]c(-c2ccc(Br)cc2)n1",
        "std_free_energy": 10.64658260345459,
        "relative_population": 0.23014481874370107
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]