[
  {
    "molid": "mol26040",
    "smiles": "O=C(O)Cn1nnnc1-c1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C(O)Cn1[nH+]nnc1-c1ccc(Br)cc1",
        "std_free_energy": 14.295153617858887,
        "relative_population": 0.07416304459551076
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "O=C(O)Cn1nn[nH+]c1-c1ccc(Br)cc1",
        "std_free_energy": 11.908685684204102,
        "relative_population": 0.8065242041707248
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "O=C(O)Cn1n[nH+]nc1-c1ccc(Br)cc1",
        "std_free_energy": 13.877470016479492,
        "relative_population": 0.11261214574787079
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C([O-])Cn1[nH+][nH+][nH+]c1-c1ccc(Br)cc1",
        "std_free_energy": 14.507308006286621,
        "relative_population": 0.9839759381390252
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.63,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]