[
  {
    "molid": "mol25320",
    "smiles": "CN1NC=C(C=O)N1N",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1NC=C(C=O)[NH+]1N",
        "std_free_energy": 2.071873903274536,
        "relative_population": 0.07327884902583659
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1[NH2+]C=C(C=O)N1N",
        "std_free_energy": 0.20468324422836304,
        "relative_population": 0.4741210518611566
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1NC=C(C=O)N1[NH3+]",
        "std_free_energy": 0.7227144241333008,
        "relative_population": 0.28243021481271097
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+]1NC=C(C=O)N1N",
        "std_free_energy": 1.2293486595153809,
        "relative_population": 0.17016988430029584
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN1NC=C(C=O)[NH+]1[NH3+]",
        "std_free_energy": 11.418548583984375,
        "relative_population": 0.5980793778373906
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+]1[NH2+]C=C(C=O)N1N",
        "std_free_energy": 12.257158279418945,
        "relative_population": 0.2585563836067691
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "C[NH+]1NC=C(C=O)[NH+]1N",
        "std_free_energy": 13.415623664855957,
        "relative_population": 0.08117833515472164
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.79,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]