[
  {
    "molid": "mol4177",
    "smiles": "CN(C)c1ccn(C)c(=N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccn(C)c(=N)n1",
        "std_free_energy": -0.5461890697479248,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccn(C)c(=N)[nH+]1",
        "std_free_energy": -9.874083518981934,
        "relative_population": 0.3886835712646818
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ccn(C)c(=[NH2+])n1",
        "std_free_energy": -10.158199310302734,
        "relative_population": 0.5163998468692189
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1ccc([NH+](C)C)nc1=N",
        "std_free_energy": -8.464316368103027,
        "relative_population": 0.09491658186609934
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]