[
  {
    "molid": "mol36246",
    "smiles": "CN(C)CCNC(=O)c1n[nH]c(C(=O)NCCN(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCNC(=O)c1n[nH]c(C(=O)NCCN(C)C)n1",
        "std_free_energy": -4.095754623413086,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1n[nH]c(C(=O)NCC[NH+](C)C)n1",
        "std_free_energy": -7.836956024169922,
        "relative_population": 0.453829552443675
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1nc(C(=O)NCC[NH+](C)C)n[nH]1",
        "std_free_energy": -7.849100589752197,
        "relative_population": 0.45937471887040143
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]