[
  {
    "molid": "mol17713",
    "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CCC1",
        "std_free_energy": -4.929766654968262,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1N1CCC1",
        "std_free_energy": -3.779822826385498,
        "relative_population": 0.11712688601620681
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(N2CCC2)nc(C2CC2)[nH+]c1N1CCCCCC1",
        "std_free_energy": -3.7780823707580566,
        "relative_population": 0.11692320916499074
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1[NH+]1CCC1",
        "std_free_energy": -4.927288055419922,
        "relative_population": 0.3689728529364933
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1c(N2CCC2)nc(C2CC2)nc1[NH+]1CCCCCC1",
        "std_free_energy": -5.000443458557129,
        "relative_population": 0.3969770518823092
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]