[
  {
    "molid": "mol13710",
    "smiles": "CN(C)CCCN(C)C(=O)/C=N/O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(CCC[NH+](C)C)C(=O)/C=N/[O-]",
        "std_free_energy": -3.582333564758301,
        "relative_population": 0.5550478198198187
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)CCCN(C)C(=O)/C=N/O",
        "std_free_energy": -3.361246109008789,
        "relative_population": 0.44495218018018123
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(CCC[NH+](C)C)C(=O)/C=N/O",
        "std_free_energy": -9.291805267333984,
        "relative_population": 0.9714716051821146
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)CCCN(C)C(=O)/C=N/[O-]",
        "std_free_energy": 3.093128204345703,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]