[
  {
    "molid": "mol20005",
    "smiles": "O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2/C1=N\\OCCN1CCNCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2/C1=N\\OCCN1CCNCC1",
        "std_free_energy": -3.875018835067749,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2/C1=N\\OCCN1CC[NH2+]CC1",
        "std_free_energy": -8.50491714477539,
        "relative_population": 0.6996506662297863
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1Nc2cc(Br)ccc2C1=C1[NH2+]c2ccccc2/C1=N\\OCCN1CCNCC1",
        "std_free_energy": -6.6555023193359375,
        "relative_population": 0.11007548269676959
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2/C1=N\\OCC[NH+]1CCNCC1",
        "std_free_energy": -6.966699123382568,
        "relative_population": 0.1502594010498658
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]