[
  {
    "molid": "mol26007",
    "smiles": "Cn1nnnc1-c1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nnnc1-c1ccc(Br)cc1",
        "std_free_energy": -5.915473937988281,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nn[nH+]c1-c1ccc(Br)cc1",
        "std_free_energy": 13.080976486206055,
        "relative_population": 0.5520958109024011
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1[nH+]nnc1-c1ccc(Br)cc1",
        "std_free_energy": 14.138227462768555,
        "relative_population": 0.19180334937107846
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1n[nH+]nc1-c1ccc(Br)cc1",
        "std_free_energy": 13.849126815795898,
        "relative_population": 0.2561008397265204
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]