[
  {
    "molid": "mol25447",
    "smiles": "Nc1nc(Br)cs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(Br)cs1",
        "std_free_energy": -6.887480735778809,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1nc(Br)cs1",
        "std_free_energy": 1.0937089920043945,
        "relative_population": 0.5797744791328125
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]c(Br)cs1",
        "std_free_energy": 1.4155566692352295,
        "relative_population": 0.42022552086718734
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]