[
  {
    "molid": "mol2192",
    "smiles": "Cc1nc(N)ncc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)ncc1Br",
        "std_free_energy": -7.836591720581055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N)ncc1Br",
        "std_free_energy": 0.6805894374847412,
        "relative_population": 0.38830039642486164
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])ncc1Br",
        "std_free_energy": 0.8427228927612305,
        "relative_population": 0.330182589309803
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]cc1Br",
        "std_free_energy": 1.0021758079528809,
        "relative_population": 0.28151701426533543
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.60999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]