[
  {
    "molid": "mol7154",
    "smiles": "CN=c1ncc(Br)cn1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN=c1ncc(Br)cn1C",
        "std_free_energy": -4.561612129211426,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN=c1[nH+]cc(Br)cn1C",
        "std_free_energy": -5.186704635620117,
        "relative_population": 0.8804018515671681
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]=c1ncc(Br)cn1C",
        "std_free_energy": -3.1904635429382324,
        "relative_population": 0.11959814843283187
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]