[
  {
    "molid": "mol7171",
    "smiles": "CNc1ncc(Br)c(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncc(Br)c(C)n1",
        "std_free_energy": -7.627697467803955,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ncc(Br)c(C)[nH+]1",
        "std_free_energy": 0.6177337169647217,
        "relative_population": 0.3116623709285647
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ncc(Br)c(C)n1",
        "std_free_energy": 0.3769693970680237,
        "relative_population": 0.39650346393051616
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(C)c(Br)c[nH+]1",
        "std_free_energy": 0.6834684610366821,
        "relative_population": 0.2918341651409191
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]