[
  {
    "molid": "mol17709",
    "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(Br)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(Br)C1",
        "std_free_energy": -5.716775417327881,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(N2CC(Br)C2)nc(C2CC2)[nH+]c1N1CCCCCC1",
        "std_free_energy": -2.7816405296325684,
        "relative_population": 0.15895904790813672
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1N1CC(Br)C1",
        "std_free_energy": -2.3618741035461426,
        "relative_population": 0.10446793504380684
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1[NH+]1CC(Br)C1",
        "std_free_energy": -3.6652979850769043,
        "relative_population": 0.38463855077815423
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1c(N2CC(Br)C2)nc(C2CC2)nc1[NH+]1CCCCCC1",
        "std_free_energy": -3.5764389038085938,
        "relative_population": 0.35193446626990227
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]