[
  {
    "molid": "mol18373",
    "smiles": "CC(C)c1cc(Nc2cccc(Br)c2)ncc1C(=O)NCC1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1cc(Nc2cccc(Br)c2)ncc1C(=O)NCC1CCOCC1",
        "std_free_energy": -6.847419738769531,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1cc(Nc2cccc(Br)c2)[nH+]cc1C(=O)NCC1CCOCC1",
        "std_free_energy": -1.9488162994384766,
        "relative_population": 0.6638303381635724
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)c1cc([NH2+]c2cccc(Br)c2)ncc1C(=O)NCC1CCOCC1",
        "std_free_energy": -1.2684056758880615,
        "relative_population": 0.33616966183642755
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]