[
  {
    "molid": "mol8261",
    "smiles": "Cn1cnc2ncnc(N)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc2ncnc(N)c21",
        "std_free_energy": -7.39889669418335,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[nH+]c2ncnc(N)c21",
        "std_free_energy": -0.4454461634159088,
        "relative_population": 0.2533567795766124
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc2nc[nH+]c(N)c21",
        "std_free_energy": -0.20427611470222473,
        "relative_population": 0.19906445018701088
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cnc2[nH+]cnc(N)c21",
        "std_free_energy": -0.8509025573730469,
        "relative_population": 0.38003185769548664
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1cnc2ncnc([NH3+])c21",
        "std_free_energy": -0.03191085904836655,
        "relative_population": 0.16754691254088996
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]