[
  {
    "molid": "mol25302",
    "smiles": "CN1NC=C(C#N)N1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1NC=C(C#N)N1N",
        "std_free_energy": -6.870812892913818,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1[NH2+]C=C(C#N)N1N",
        "std_free_energy": 5.522749423980713,
        "relative_population": 0.1722899798579446
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1NC=C(C#N)[NH+]1N",
        "std_free_energy": 5.3166351318359375,
        "relative_population": 0.21172606200966534
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+]1NC=C(C#N)N1N",
        "std_free_energy": 5.995966911315918,
        "relative_population": 0.10733572071349434
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN1NC=C(C#N)N1[NH3+]",
        "std_free_energy": 4.440171718597412,
        "relative_population": 0.5086482374188959
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]