[
  {
    "molid": "mol486",
    "smiles": "CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1",
        "std_free_energy": -3.4902663230895996,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNC(=O)c1ccc(NC(C)=O)cc1",
        "std_free_energy": -9.255277633666992,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]