[
  {
    "molid": "mol26039",
    "smiles": "O=C(O)Cn1nnc(-c2ccc(Br)cc2)n1",
    "microspecies": [
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C(O)Cn1nnc(-c2ccc(Br)cc2)[nH+]1",
        "std_free_energy": 11.346588134765625,
        "relative_population": 0.3125454128398798
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=C(O)Cn1nc(-c2ccc(Br)cc2)n[nH+]1",
        "std_free_energy": 11.338099479675293,
        "relative_population": 0.315209795563536
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "O=C(O)Cn1n[nH+]c(-c2ccc(Br)cc2)n1",
        "std_free_energy": 11.23425579071045,
        "relative_population": 0.3497022659555746
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C([O-])Cn1[nH+][nH+]c(-c2ccc(Br)cc2)[nH+]1",
        "std_free_energy": 16.868961334228516,
        "relative_population": 0.5060396160601182
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "O=C(O)Cn1[nH+]nc(-c2ccc(Br)cc2)[nH+]1",
        "std_free_energy": 17.670087814331055,
        "relative_population": 0.22712226361739435
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "O=C(O)Cn1n[nH+]c(-c2ccc(Br)cc2)[nH+]1",
        "std_free_energy": 18.35841178894043,
        "relative_population": 0.11411018356584489
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "O=C(O)Cn1nc(-c2ccc(Br)cc2)[nH+][nH+]1",
        "std_free_energy": 18.196136474609375,
        "relative_population": 0.13421457409447246
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -4.54,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]