[
  {
    "molid": "mol17139",
    "smiles": "Brc1cccc(N(CC2CC2)C2=NCCN2)c1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Brc1cccc(N(CC2CC2)C2=NCCN2)c1Br",
        "std_free_energy": -1.2931209802627563,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Brc1cccc(N(CC2CC2)C2=NCC[N-]2)c1Br",
        "std_free_energy": 11.002640724182129,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]