[
  {
    "molid": "mol7392",
    "smiles": "CN(C)c1nc(=N)ccn1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nc(=N)ccn1C",
        "std_free_energy": -1.3927370309829712,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]c(=N)ccn1C",
        "std_free_energy": -9.313257217407227,
        "relative_population": 0.2959244838416134
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1ccc(=N)nc1[NH+](C)C",
        "std_free_energy": -8.617319107055664,
        "relative_population": 0.14754986541640783
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1nc(=[NH2+])ccn1C",
        "std_free_energy": -9.944866180419922,
        "relative_population": 0.5565256507419787
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]