[
  {
    "molid": "mol17706",
    "smiles": "FC1CN(c2cc(N3CCCCCC3)nc(C3CC3)n2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC1CN(c2cc(N3CCCCCC3)nc(C3CC3)n2)C1",
        "std_free_energy": -5.317878723144531,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC1C[NH+](c2cc(N3CCCCCC3)nc(C3CC3)n2)C1",
        "std_free_energy": -4.4512505531311035,
        "relative_population": 0.3178252988196058
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC1CN(c2cc(N3CCCCCC3)nc(C3CC3)[nH+]2)C1",
        "std_free_energy": -3.265428066253662,
        "relative_population": 0.09709397948782388
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "FC1CN(c2cc([NH+]3CCCCCC3)nc(C3CC3)n2)C1",
        "std_free_energy": -4.841769218444824,
        "relative_population": 0.46966539815535285
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "FC1CN(c2cc(N3CCCCCC3)[nH+]c(C3CC3)n2)C1",
        "std_free_energy": -3.4382858276367188,
        "relative_population": 0.11541532353721744
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]