[
  {
    "molid": "mol7632",
    "smiles": "CCN(CC)c1nc(NC(C)C)nc(SC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1nc(NC(C)C)nc(SC)n1",
        "std_free_energy": -6.407600402832031,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1nc(NC(C)C)nc(SC)n1",
        "std_free_energy": -0.35977470874786377,
        "relative_population": 0.29421257114866883
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(SC)nc(NC(C)C)[nH+]1",
        "std_free_energy": 0.3741430640220642,
        "relative_population": 0.14122929347674923
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(NC(C)C)nc(SC)[nH+]1",
        "std_free_energy": 0.2388024628162384,
        "relative_population": 0.1616971862906015
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCN(CC)c1nc([NH2+]C(C)C)nc(SC)n1",
        "std_free_energy": -0.12714120745658875,
        "relative_population": 0.2331469720189927
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(NC(C)C)[nH+]c(SC)n1",
        "std_free_energy": 0.19041329622268677,
        "relative_population": 0.16971397706498784
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]