[
  {
    "molid": "mol26220",
    "smiles": "Cn1cnc(N)c2ncc(=N)nc1-2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc(N)c2ncc(=N)nc1-2",
        "std_free_energy": -6.584940433502197,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cnc(N)c2ncc(=N)[nH+]c1-2",
        "std_free_energy": -3.0156257152557373,
        "relative_population": 0.2522413391789011
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc(N)c2ncc(=[NH2+])nc1-2",
        "std_free_energy": -3.0484366416931152,
        "relative_population": 0.2606548845203263
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c[nH+]c(N)c2ncc(=N)nc1-2",
        "std_free_energy": -2.3902182579040527,
        "relative_population": 0.13496005786802273
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1cnc(N)c2[nH+]cc(=N)nc1-2",
        "std_free_energy": -1.5846998691558838,
        "relative_population": 0.06030774148137721
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cn1cnc([NH3+])c2ncc(=N)nc1-2",
        "std_free_energy": -3.161431312561035,
        "relative_population": 0.2918359769513725
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]