[
  {
    "molid": "mol17710",
    "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(O)C1",
        "std_free_energy": -5.634482383728027,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(N2CC(O)C2)nc(C2CC2)[nH+]c1N1CCCCCC1",
        "std_free_energy": -3.787935495376587,
        "relative_population": 0.12300350366701095
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(N2CC(O)C2)nc(C2CC2)nc1[NH+]1CCCCCC1",
        "std_free_energy": -4.9224534034729,
        "relative_population": 0.3825008012978317
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1N1CC(O)C1",
        "std_free_energy": -3.5557806491851807,
        "relative_population": 0.09752004960843198
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1[NH+]1CC(O)C1",
        "std_free_energy": -4.959597587585449,
        "relative_population": 0.3969756454267254
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]