[
  {
    "molid": "mol9677",
    "smiles": "O=C1CNc2[nH]cnc(=O)c2N1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1CNc2[n-]cnc(=O)c2N1",
        "std_free_energy": -2.1888275146484375,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1CNc2[n-]cnc(=O)c2[N-]1",
        "std_free_energy": 6.902066707611084,
        "relative_population": 0.14614708332027168
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1C[N-]c2[nH]cnc(=O)c2[N-]1",
        "std_free_energy": 6.234806060791016,
        "relative_population": 0.2848247792148843
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1C[N-]c2[n-]cnc(=O)c2N1",
        "std_free_energy": 5.542750358581543,
        "relative_population": 0.569028137464844
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.14,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]