[
  {
    "molid": "mol1607",
    "smiles": "Cc1nc(N)nc(C)c1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc(C)c1Br",
        "std_free_energy": -7.436595439910889,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c(C)c1Br",
        "std_free_energy": 0.19777651131153107,
        "relative_population": 0.6017200798351058
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc(C)c1Br",
        "std_free_energy": 0.6104137897491455,
        "relative_population": 0.39827992016489416
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.29999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]