[
  {
    "molid": "mol18439",
    "smiles": "Brc1cccc(N2CCc3ccccc3C2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Brc1cccc(N2CCc3ccccc3C2)n1",
        "std_free_energy": -7.688286781311035,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Brc1cccc(N2CCc3ccccc3C2)[nH+]1",
        "std_free_energy": 1.2097811698913574,
        "relative_population": 0.3980757097629586
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Brc1cccc([NH+]2CCc3ccccc3C2)n1",
        "std_free_energy": 0.796291708946228,
        "relative_population": 0.6019242902370415
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]