[
  {
    "molid": "mol25337",
    "smiles": "C1CN[C@H](c2nnn[nH]2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CN[C@H](c2nnn[nH]2)C1",
        "std_free_energy": -7.554654598236084,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C1C[NH2+][C@H](c2nnn[nH]2)C1",
        "std_free_energy": -0.3011181652545929,
        "relative_population": 0.9262413222951094
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C1CN[C@H](c2nnn[n-]2)C1",
        "std_free_energy": -1.6692073345184326,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]