[
  {
    "molid": "mol4157",
    "smiles": "CNc1nc(=N)ccn1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(=N)ccn1C",
        "std_free_energy": -1.2238274812698364,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(=[NH2+])ccn1C",
        "std_free_energy": -9.773364067077637,
        "relative_population": 0.4719072330650151
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(=N)ccn1C",
        "std_free_energy": -8.672027587890625,
        "relative_population": 0.1568744724427277
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1[nH+]c(=N)ccn1C",
        "std_free_energy": -9.533371925354004,
        "relative_population": 0.37121829449225724
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]