[
  {
    "molid": "mol7616",
    "smiles": "CC(C)Nc1nc(Cl)nc(NC(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Nc1nc(Cl)nc(NC(C)C)n1",
        "std_free_energy": -7.455631256103516,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Nc1nc(Cl)nc(NC(C)C)[nH+]1",
        "std_free_energy": 7.021172523498535,
        "relative_population": 0.1538679037709411
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)Nc1nc(Cl)[nH+]c(NC(C)C)n1",
        "std_free_energy": 6.1647233963012695,
        "relative_population": 0.3623257227260192
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)Nc1nc(Cl)nc([NH2+]C(C)C)n1",
        "std_free_energy": 5.875582218170166,
        "relative_population": 0.4838063735030397
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]