[
  {
    "molid": "mol26344",
    "smiles": "NC1=NC2SC(c3ccc(Br)cc3)=CC2C(N)=N1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=NC(N)=[NH+][C@H]2SC(c3ccc(Br)cc3)=C[C@H]12",
        "std_free_energy": -7.536401748657227,
        "relative_population": 0.26740629793447657
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=N[C@H]2SC(c3ccc(Br)cc3)=C[C@@H]2C(N)=[NH+]1",
        "std_free_energy": -8.54422378540039,
        "relative_population": 0.7325937020655233
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC1=[NH+][C@H]2SC(c3ccc(Br)cc3)=C[C@@H]2C(N)=[NH+]1",
        "std_free_energy": -0.945989727973938,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.47,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]