[
  {
    "molid": "mol7150",
    "smiles": "CC(C)(C)Nc1ncncc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)Nc1ncncc1Br",
        "std_free_energy": -6.421844482421875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)Nc1[nH+]cncc1Br",
        "std_free_energy": 0.23610037565231323,
        "relative_population": 0.24333297626271233
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)[NH2+]c1ncncc1Br",
        "std_free_energy": -0.21182194352149963,
        "relative_population": 0.380830006057801
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(C)Nc1nc[nH+]cc1Br",
        "std_free_energy": -0.19862443208694458,
        "relative_population": 0.3758370176794868
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]