[
  {
    "molid": "mol1606",
    "smiles": "CC(C)(C)c1nc(N)ncc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1nc(N)ncc1Br",
        "std_free_energy": -7.290953159332275,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)c1nc([NH3+])ncc1Br",
        "std_free_energy": 0.412163108587265,
        "relative_population": 0.32241471967365865
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)c1nc(N)[nH+]cc1Br",
        "std_free_energy": 0.5778523683547974,
        "relative_population": 0.2731850505449777
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(C)c1[nH+]c(N)ncc1Br",
        "std_free_energy": 0.18559671938419342,
        "relative_population": 0.40440022978136364
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.88000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]