[
  {
    "molid": "mol7614",
    "smiles": "COc1nc(NC(C)C)nc(NC(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc(NC(C)C)nc(NC(C)C)n1",
        "std_free_energy": -6.8589935302734375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc(NC(C)C)[nH+]c(NC(C)C)n1",
        "std_free_energy": 0.4672672152519226,
        "relative_population": 0.25878439706311707
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1nc(NC(C)C)nc(NC(C)C)[nH+]1",
        "std_free_energy": 0.49370262026786804,
        "relative_population": 0.2520329583942097
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc(NC(C)C)nc([NH2+]C(C)C)n1",
        "std_free_energy": -0.16947343945503235,
        "relative_population": 0.4891826445426734
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]