[
  {
    "molid": "mol24775",
    "smiles": "COc1ccc(/C(C)=N/N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(/C(C)=N/N)cc1",
        "std_free_energy": -4.181012153625488,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(/C(C)=[NH+]/N)cc1",
        "std_free_energy": -3.372250556945801,
        "relative_population": 0.7394281642651168
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(/C(C)=N/[NH3+])cc1",
        "std_free_energy": -2.329252004623413,
        "relative_population": 0.2605718357348832
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]