[
  {
    "molid": "mol17705",
    "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(F)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(F)C1",
        "std_free_energy": -5.354615211486816,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(N2CC(F)C2)nc(C2CC2)[nH+]c1N1CCCCCC1",
        "std_free_energy": -2.8087661266326904,
        "relative_population": 0.12121953734183052
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1N1CC(F)C1",
        "std_free_energy": -2.6504859924316406,
        "relative_population": 0.1034742847830851
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1[NH+]1CC(F)C1",
        "std_free_energy": -4.130209922790527,
        "relative_population": 0.45443144038064054
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1c(N2CC(F)C2)nc(C2CC2)nc1[NH+]1CCCCCC1",
        "std_free_energy": -3.7822136878967285,
        "relative_population": 0.32087473749444384
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]