[
  {
    "molid": "mol25784",
    "smiles": "CN(C)/C=N/c1nccnc1C#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)/C=N/c1nccnc1C#N",
        "std_free_energy": -7.182338714599609,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)/C=[NH+]/c1nccnc1C#N",
        "std_free_energy": -1.8361841440200806,
        "relative_population": 0.5809794132382945
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)/C=N/c1ncc[nH+]c1C#N",
        "std_free_energy": -1.0632363557815552,
        "relative_population": 0.2682092701749159
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)/C=N/c1[nH+]ccnc1C#N",
        "std_free_energy": -0.410530149936676,
        "relative_population": 0.13963911281112415
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]