[
  {
    "molid": "mol7641",
    "smiles": "NC(=O)c1[nH]nnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)c1[nH]nnc1N",
        "std_free_energy": -6.64277982711792,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)c1[nH][nH+]nc1N",
        "std_free_energy": 3.814756155014038,
        "relative_population": 0.379670185736321
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)c1[nH]n[nH+]c1N",
        "std_free_energy": 3.9720144271850586,
        "relative_population": 0.3244218488045481
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC(=O)c1[nH]nnc1[NH3+]",
        "std_free_energy": 4.0640106201171875,
        "relative_population": 0.29590796545913084
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=O)c1[nH]n[nH+]c1[NH3+]",
        "std_free_energy": 15.665691375732422,
        "relative_population": 0.09645137470650555
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NC(=O)c1[nH][nH+][nH+]c1N",
        "std_free_energy": 13.474701881408691,
        "relative_population": 0.8626667699015464
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)c1[n-]nnc1N",
        "std_free_energy": -0.3389574885368347,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.23,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]