[
  {
    "molid": "mol29562",
    "smiles": "CCN(CC)c1ncnc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1ncnc2nc[nH]c12",
        "std_free_energy": -7.1432976722717285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1ncnc2nc[nH]c12",
        "std_free_energy": -0.24026203155517578,
        "relative_population": 0.28635834603008886
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)c1ncnc2[nH+]c[nH]c12",
        "std_free_energy": 0.02703775465488434,
        "relative_population": 0.21919115400873054
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)c1[nH+]cnc2nc[nH]c12",
        "std_free_energy": 0.17747214436531067,
        "relative_population": 0.1885776406360681
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCN(CC)c1nc[nH+]c2nc[nH]c12",
        "std_free_energy": -0.30618757009506226,
        "relative_population": 0.3058728593251125
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]