[
  {
    "molid": "mol15650",
    "smiles": "Cc1cc(-c2ccccc2)n[n+](C)c1NCCN1CCOCC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccc2)n[n+](C)c1NCCN1CCOCC1",
        "std_free_energy": -6.724119663238525,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(-c2ccccc2)n[n+](C)c1NCC[NH+]1CCOCC1",
        "std_free_energy": -3.784512758255005,
        "relative_population": 0.9670182222395699
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.12,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.1199999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]