[
  {
    "molid": "mol7048",
    "smiles": "CN(C)c1ccc(-c2cnc(N)nc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc(-c2cnc(N)nc2)cc1",
        "std_free_energy": -7.867703914642334,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(-c2cnc(N)nc2)cc1",
        "std_free_energy": -3.3048558235168457,
        "relative_population": 0.516631759146164
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ccc(-c2cnc(N)[nH+]c2)cc1",
        "std_free_energy": -2.1475534439086914,
        "relative_population": 0.1623944052026666
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccc(-c2cnc([NH3+])nc2)cc1",
        "std_free_energy": -2.828885078430176,
        "relative_population": 0.3209738356511695
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(-c2cnc(N)[nH+]c2)cc1",
        "std_free_energy": 3.9371283054351807,
        "relative_population": 0.31033279967395516
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(-c2cnc([NH3+])nc2)cc1",
        "std_free_energy": 3.153046131134033,
        "relative_population": 0.6797516040509608
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.48,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]