[
  {
    "molid": "mol15066",
    "smiles": "CC1=Nc2ccccc2C1=C/C=C1\\Cc2ccccc2N1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=Nc2ccccc2/C1=C\\C=C1/Cc2ccccc2N1C",
        "std_free_energy": -5.514488697052002,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=Nc2ccccc2/C1=C\\C=C1/Cc2ccccc2[NH+]1C",
        "std_free_energy": -2.9192423820495605,
        "relative_population": 0.789446269124156
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=[NH+]c2ccccc2/C1=C\\C=C1/Cc2ccccc2N1C",
        "std_free_energy": -1.597651481628418,
        "relative_population": 0.2105537308758439
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]