[
  {
    "molid": "mol34971",
    "smiles": "CC1Sc2ncnc(N3CCCCC3)c2NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1Sc2ncnc(N3CCCCC3)c2NC1=O",
        "std_free_energy": -6.722135543823242,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]1Sc2ncnc([NH+]3CCCCC3)c2NC1=O",
        "std_free_energy": 3.2242984771728516,
        "relative_population": 0.30378761072087657
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H]1Sc2nc[nH+]c(N3CCCCC3)c2NC1=O",
        "std_free_energy": 3.23543643951416,
        "relative_population": 0.30042280905477725
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@H]1Sc2[nH+]cnc(N3CCCCC3)c2NC1=O",
        "std_free_energy": 3.0365853309631348,
        "relative_population": 0.3665159186046411
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.76999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]