[
  {
    "molid": "mol29560",
    "smiles": "Cn1cnc2c(NC(=N)N)ncnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc2c(NC(=N)N)ncnc21",
        "std_free_energy": -2.854957103729248,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cnc2c(NC(N)=[NH2+])ncnc21",
        "std_free_energy": -9.437576293945312,
        "relative_population": 0.6388847488608205
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c[nH+]c2c(NC(=N)N)ncnc21",
        "std_free_energy": -7.802259922027588,
        "relative_population": 0.1245126982242121
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cnc2c(NC(=N)N)[nH+]cnc21",
        "std_free_energy": -7.840268611907959,
        "relative_population": 0.12933635244801125
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1cnc2c(NC(=N)N)nc[nH+]c21",
        "std_free_energy": -7.653165817260742,
        "relative_population": 0.10726620046695623
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]