[
  {
    "molid": "mol17703",
    "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C#N)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C#N)C1",
        "std_free_energy": -6.538786888122559,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(N2CC(C#N)C2)nc(C2CC2)nc1[NH+]1CCCCCC1",
        "std_free_energy": -2.1828808784484863,
        "relative_population": 0.2595597190775575
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(N2CC(C#N)C2)nc(C2CC2)[nH+]c1N1CCCCCC1",
        "std_free_energy": -1.8144562244415283,
        "relative_population": 0.17956947015958163
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1N1CC(C#N)C1",
        "std_free_energy": -1.5740070343017578,
        "relative_population": 0.1411909124125011
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1[NH+]1CC(C#N)C1",
        "std_free_energy": -2.663386344909668,
        "relative_population": 0.4196798983503597
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]