[
  {
    "molid": "mol12760",
    "smiles": "Brc1ccc(-c2nnn[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Brc1ccc(-c2nnn[nH]2)cc1",
        "std_free_energy": -3.345757484436035,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Brc1ccc(-c2[nH]nn[nH+]2)cc1",
        "std_free_energy": 9.336594581604004,
        "relative_population": 0.8856715277794412
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Brc1ccc(-c2n[nH+]n[nH]2)cc1",
        "std_free_energy": 11.434083938598633,
        "relative_population": 0.10872880873026412
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Brc1ccc(-c2nnn[n-]2)cc1",
        "std_free_energy": -9.964500427246094,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.73000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -2.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]