[
  {
    "molid": "mol6803",
    "smiles": "BrC1=NNC2(CCC2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "BrC1=NNC2(CCC2)C1",
        "std_free_energy": -6.754940509796143,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "BrC1=[NH+]NC2(CCC2)C1",
        "std_free_energy": 3.851815700531006,
        "relative_population": 0.17052792970766636
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "BrC1=N[NH2+]C2(CCC2)C1",
        "std_free_energy": 2.269925355911255,
        "relative_population": 0.8294720702923336
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]