[
  {
    "molid": "mol31260",
    "smiles": "C/C(=C\\C(C)=N\\c1ccccc1)Nc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C/C(=C\\C(C)=N\\c1ccccc1)Nc1ccccc1",
        "std_free_energy": -5.046753406524658,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C/C(=C\\C(C)=N\\c1ccccc1)[NH2+]c1ccccc1",
        "std_free_energy": -5.855414390563965,
        "relative_population": 0.32779374052928684
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C/C(=C\\C(C)=[NH+]\\c1ccccc1)Nc1ccccc1",
        "std_free_energy": -6.57359504699707,
        "relative_population": 0.6722062594707131
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]