[
  {
    "molid": "mol17711",
    "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C)(C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C)(C)C1",
        "std_free_energy": -4.962701320648193,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1[NH+]1CC(C)(C)C1",
        "std_free_energy": -4.793893814086914,
        "relative_population": 0.45179934038035574
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(N2CC(C)(C)C2)nc(C2CC2)nc1[NH+]1CCCCCC1",
        "std_free_energy": -4.223687648773193,
        "relative_population": 0.2554513495359021
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1N1CC(C)(C)C1",
        "std_free_energy": -3.598541736602783,
        "relative_population": 0.13671330467927253
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1c(N2CC(C)(C)C2)nc(C2CC2)[nH+]c1N1CCCCCC1",
        "std_free_energy": -3.7307424545288086,
        "relative_population": 0.15603600540446969
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]