[
  {
    "molid": "mol887",
    "smiles": "CCN(CC)CCC(C#N)(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCC(C#N)(c1ccccc1)c1ccccc1",
        "std_free_energy": -3.079772472381592,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCC(C#N)(c1ccccc1)c1ccccc1",
        "std_free_energy": -8.124537467956543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]