[
  {
    "molid": "mol8117",
    "smiles": "CC(C)(C)Nc1ncc2nccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)Nc1ncc2nccnc2n1",
        "std_free_energy": -7.23110294342041,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)Nc1ncc2ncc[nH+]c2n1",
        "std_free_energy": -1.8831675052642822,
        "relative_population": 0.1532936893772469
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)Nc1nc2nccnc2c[nH+]1",
        "std_free_energy": -1.8339707851409912,
        "relative_population": 0.14593464722115135
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(C)Nc1ncc2nccnc2[nH+]1",
        "std_free_energy": -1.9364826679229736,
        "relative_population": 0.16168836059348443
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)(C)[NH2+]c1ncc2nccnc2n1",
        "std_free_energy": -2.957101583480835,
        "relative_population": 0.4486709184882118
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)(C)Nc1ncc2[nH+]ccnc2n1",
        "std_free_energy": -1.3551931381225586,
        "relative_population": 0.09041238431990556
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]