[
  {
    "molid": "mol18318",
    "smiles": "CN(C)CCNC(=O)c1ccc2nc3ccccc3c(N)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCNC(=O)c1ccc2nc3ccccc3c(N)c2c1",
        "std_free_energy": -3.8750064373016357,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1ccc2nc3ccccc3c([NH3+])c2c1",
        "std_free_energy": -8.439613342285156,
        "relative_population": 0.41919239554839555
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1ccc2[nH+]c3ccccc3c(N)c2c1",
        "std_free_energy": -8.013189315795898,
        "relative_population": 0.27366533806705795
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1ccc2nc3ccccc3c(N)c2c1",
        "std_free_energy": -8.128594398498535,
        "relative_population": 0.3071422663845465
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]