[
  {
    "molid": "mol16149",
    "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12",
        "std_free_energy": -4.188185214996338,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c([NH3+])c3ccccc3nc12",
        "std_free_energy": -8.30917739868164,
        "relative_population": 0.39205949523002703
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12",
        "std_free_energy": -8.224526405334473,
        "relative_population": 0.3602371658155735
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3[nH+]c12",
        "std_free_energy": -7.8499956130981445,
        "relative_population": 0.24770333895439942
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]