[
  {
    "molid": "mol25308",
    "smiles": "CN1N=C(N)C(CN)=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nc(N)c(CN)n1",
        "std_free_energy": -5.412941932678223,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nc(N)c(C[NH3+])n1",
        "std_free_energy": -6.279792308807373,
        "relative_population": 0.9834718614582111
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cn1nc(N)c(C[NH3+])[nH+]1",
        "std_free_energy": 7.687892436981201,
        "relative_population": 0.1415209918235451
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Cn1nc([NH3+])c(C[NH3+])n1",
        "std_free_energy": 6.035670757293701,
        "relative_population": 0.7385359184901349
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Cn1nc(C[NH3+])c(N)[nH+]1",
        "std_free_energy": 7.959275722503662,
        "relative_population": 0.10788488431241494
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.115,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.855,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]