[
  {
    "molid": "mol7151",
    "smiles": "Cn1cc(Br)c(C(C)(C)C)nc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc(Br)c(C(C)(C)C)nc1=N",
        "std_free_energy": -3.0342013835906982,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc(Br)c(C(C)(C)C)nc1=[NH2+]",
        "std_free_energy": -5.448868751525879,
        "relative_population": 0.15938925751464214
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc(Br)c(C(C)(C)C)[nH+]c1=N",
        "std_free_energy": -7.111648082733154,
        "relative_population": 0.8406107424853578
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]