[
  {
    "molid": "mol5750",
    "smiles": "CCN(CC)c1ccc2nc3cc(C)c(N)cc3[o+]c2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1ccc2nc3cc(C)c(N)cc3[o+]c2c1",
        "std_free_energy": -3.053894519805908,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCN(CC)c1ccc2nc3cc(C)c([NH3+])cc3[o+]c2c1",
        "std_free_energy": 6.6456193923950195,
        "relative_population": 0.1341266419406768
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)c1ccc2nc3cc(C)c(N)cc3[o+]c2c1",
        "std_free_energy": 5.643221378326416,
        "relative_population": 0.36546936420545584
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCN(CC)c1ccc2[nH+]c3cc(C)c(N)cc3[o+]c2c1",
        "std_free_energy": 5.328988075256348,
        "relative_population": 0.5004039938538675
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]