[
  {
    "molid": "mol26005",
    "smiles": "Cn1nnc(-c2cccc(Br)c2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nnc(-c2cccc(Br)c2)n1",
        "std_free_energy": -6.374297618865967,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1n[nH+]c(-c2cccc(Br)c2)n1",
        "std_free_energy": 10.683338165283203,
        "relative_population": 0.24643225637449387
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nnc(-c2cccc(Br)c2)[nH+]1",
        "std_free_energy": 11.234580993652344,
        "relative_population": 0.14200244919902114
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1nc(-c2cccc(Br)c2)n[nH+]1",
        "std_free_energy": 9.77440357208252,
        "relative_population": 0.611565294426485
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]