[
  {
    "molid": "mol18312",
    "smiles": "CCN(CC)CCNC(=O)c1cccc2c(N)c3ccccc3nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCNC(=O)c1cccc2c(N)c3ccccc3nc12",
        "std_free_energy": -3.1932363510131836,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCNC(=O)c1cccc2c(N)c3ccccc3[nH+]c12",
        "std_free_energy": -7.426386833190918,
        "relative_population": 0.1895170818409186
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNC(=O)c1cccc2c(N)c3ccccc3nc12",
        "std_free_energy": -8.376959800720215,
        "relative_population": 0.49031700437583026
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCNC(=O)c1cccc2c([NH3+])c3ccccc3nc12",
        "std_free_energy": -7.950747013092041,
        "relative_population": 0.32016591378325127
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]