[
  {
    "molid": "mol25358",
    "smiles": "CN1NC=C(C(N)=O)N1N",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1NC=C(C(N)=O)N1N",
        "std_free_energy": 1.8772523403167725,
        "relative_population": 0.3356377028854037
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1[NH2+]C=C(C(N)=O)N1N",
        "std_free_energy": 2.2596614360809326,
        "relative_population": 0.22897737904928578
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1NC=C(C(N)=O)N1[NH3+]",
        "std_free_energy": 1.9376921653747559,
        "relative_population": 0.31595269023647177
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN1NC=C(C(N)=O)[NH+]1N",
        "std_free_energy": 2.9105355739593506,
        "relative_population": 0.11943222782883876
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1NC=C(C(N)=O)[NH+]1N",
        "std_free_energy": 12.382566452026367,
        "relative_population": 0.20604336856248137
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "C[NH+]1[NH2+]C=C(C(N)=O)N1N",
        "std_free_energy": 12.136540412902832,
        "relative_population": 0.2635156378125713
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CN1NC=C(C(N)=O)[NH+]1[NH3+]",
        "std_free_energy": 11.770160675048828,
        "relative_population": 0.38012207480273896
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CN1[NH2+]C=C(C(N)=O)N1[NH3+]",
        "std_free_energy": 13.418519973754883,
        "relative_population": 0.07312228319008302
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]