[
  {
    "molid": "mol29602",
    "smiles": "CC(C)n1cnc2cnc(NC(=N)N)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)n1cnc2cnc(NC(=N)N)nc21",
        "std_free_energy": -2.20111083984375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)n1cnc2c[nH+]c(NC(=N)N)nc21",
        "std_free_energy": -7.666437149047852,
        "relative_population": 0.11565407284634405
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)n1cnc2cnc(NC(=N)N)[nH+]c21",
        "std_free_energy": -7.613431930541992,
        "relative_population": 0.10968343866448355
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)n1c[nH+]c2cnc(NC(=N)N)nc21",
        "std_free_energy": -7.437485218048096,
        "relative_population": 0.09198740578713269
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)n1cnc2cnc(NC(N)=[NH2+])nc21",
        "std_free_energy": -9.441852569580078,
        "relative_population": 0.6826750827020397
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]