[
  {
    "molid": "mol17216",
    "smiles": "CN(C)CCNC(=O)c1ccc2cc3ccccc3nc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1ccc2cc3ccccc3nc2c1",
        "std_free_energy": -8.239057540893555,
        "relative_population": 0.9208507951389786
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1ccc2cc3ccccc3[nH+]c2c1",
        "std_free_energy": -5.785094261169434,
        "relative_population": 0.07914920486102142
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1ccc2cc3ccccc3[nH+]c2c1",
        "std_free_energy": -1.8568373918533325,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.94,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.94000005722046,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]