[
  {
    "molid": "mol3987",
    "smiles": "CN(C)c1cnccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1cnccn1",
        "std_free_energy": -10.861852645874023,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1c[nH+]ccn1",
        "std_free_energy": -2.490661859512329,
        "relative_population": 0.19675966935173025
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1cncc[nH+]1",
        "std_free_energy": -2.5104949474334717,
        "relative_population": 0.200700976122819
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)c1cnccn1",
        "std_free_energy": -3.6098318099975586,
        "relative_population": 0.6025393545254507
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.24000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]