[
  {
    "molid": "mol36642",
    "smiles": "COC(=O)c1cnccc1N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1cnccc1N(C)C",
        "std_free_energy": -5.59549617767334,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)c1cnccc1[NH+](C)C",
        "std_free_energy": -2.561528205871582,
        "relative_population": 0.1291719221545613
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC(=O)c1c[nH+]ccc1N(C)C",
        "std_free_energy": -4.44773530960083,
        "relative_population": 0.8517996534758403
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]