[
  {
    "molid": "mol17223",
    "smiles": "CN(C)CCNC(=O)c1ccc2nc3ccccc3cc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1ccc2[nH+]c3ccccc3cc2c1",
        "std_free_energy": -6.096159934997559,
        "relative_population": 0.11966710159536394
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1ccc2nc3ccccc3cc2c1",
        "std_free_energy": -8.09174633026123,
        "relative_population": 0.8803328984046361
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1ccc2[nH+]c3ccccc3cc2c1",
        "std_free_energy": -2.386946201324463,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.37,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.36999988555908,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]