[
  {
    "molid": "mol7174",
    "smiles": "Cn1cc(-c2ccc(Br)cc2)cnc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc(-c2ccc(Br)cc2)cnc1=N",
        "std_free_energy": -1.374680757522583,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc(-c2ccc(Br)cc2)c[nH+]c1=N",
        "std_free_energy": -8.239386558532715,
        "relative_population": 0.41980845262416233
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc(-c2ccc(Br)cc2)cnc1=[NH2+]",
        "std_free_energy": -8.562946319580078,
        "relative_population": 0.5801915473758376
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]