[
  {
    "molid": "mol19531",
    "smiles": "Cc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1",
        "std_free_energy": -4.7959089279174805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCCCCC1",
        "std_free_energy": -4.882427215576172,
        "relative_population": 0.1893762076241592
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCCCCC1",
        "std_free_energy": -5.893529415130615,
        "relative_population": 0.5205249141392713
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCCCCC1",
        "std_free_energy": -4.757633686065674,
        "relative_population": 0.167158426370913
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1NC1CC1",
        "std_free_energy": -4.45039176940918,
        "relative_population": 0.12294045186565652
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]