[
  {
    "molid": "mol29631",
    "smiles": "CC(C)n1cnc2c(NC(=N)N)nc(N)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)n1cnc2c(NC(=N)N)nc(N)nc21",
        "std_free_energy": -2.665154218673706,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)n1cnc2c(NC(=N)N)nc(N)[nH+]c21",
        "std_free_energy": -7.420682907104492,
        "relative_population": 0.09779952712812152
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)n1cnc2c(NC(N)=[NH2+])nc(N)nc21",
        "std_free_energy": -9.019986152648926,
        "relative_population": 0.48406683570505005
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)n1cnc2c(NC(=N)N)nc([NH3+])nc21",
        "std_free_energy": -8.07956314086914,
        "relative_population": 0.18901000982664604
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)n1cnc2c(NC(=N)N)[nH+]c(N)nc21",
        "std_free_energy": -7.802544593811035,
        "relative_population": 0.1432772305522268
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)n1c[nH+]c2c(NC(=N)N)nc(N)nc21",
        "std_free_energy": -7.290322780609131,
        "relative_population": 0.08584639678795554
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]