[
  {
    "molid": "mol25718",
    "smiles": "CNC(=O)c1ccncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)c1ccncn1",
        "std_free_energy": -7.810226917266846,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)c1ccnc[nH+]1",
        "std_free_energy": 4.049689769744873,
        "relative_population": 0.4164332030905937
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=O)c1cc[nH+]cn1",
        "std_free_energy": 3.734239101409912,
        "relative_population": 0.5708786929119519
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]