[
  {
    "molid": "mol17712",
    "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C)C1",
        "std_free_energy": -4.952675819396973,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(N2CC(C)C2)nc(C2CC2)[nH+]c1N1CCCCCC1",
        "std_free_energy": -3.6911396980285645,
        "relative_population": 0.13333727663304434
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)nc1[NH+]1CC(C)C1",
        "std_free_energy": -4.697239398956299,
        "relative_population": 0.3646658787556986
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c(N2CC(C)C2)nc(C2CC2)nc1[NH+]1CCCCCC1",
        "std_free_energy": -4.738335132598877,
        "relative_population": 0.3799642872263654
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1N1CC(C)C1",
        "std_free_energy": -3.602545738220215,
        "relative_population": 0.12203255738489169
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]