[
  {
    "molid": "mol14628",
    "smiles": "CN(C)CCC/N=C(\\c1ccccc1)c1ccc2ccccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCC/N=C(\\c1ccccc1)c1ccc2ccccc2c1",
        "std_free_energy": -1.9224601984024048,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCC/N=C(\\c1ccccc1)c1ccc2ccccc2c1",
        "std_free_energy": -8.014679908752441,
        "relative_population": 0.7397515691479648
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCC/[NH+]=C(\\c1ccccc1)c1ccc2ccccc2c1",
        "std_free_energy": -6.970002174377441,
        "relative_population": 0.26024843085203525
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCC/[NH+]=C(\\c1ccccc1)c1ccc2ccccc2c1",
        "std_free_energy": -4.434728622436523,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]