[
  {
    "molid": "mol4759",
    "smiles": "CC1=Nc2c(C)ncnc2NC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=Nc2c(C)ncnc2NC1",
        "std_free_energy": -6.840997695922852,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=Nc2c(C)ncnc2[NH2+]C1",
        "std_free_energy": -0.7376207113265991,
        "relative_population": 0.14424126659492564
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=[NH+]c2c(C)ncnc2NC1",
        "std_free_energy": -1.347304344177246,
        "relative_population": 0.265382184553908
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=Nc2c(nc[nH+]c2C)NC1",
        "std_free_energy": -1.6904187202453613,
        "relative_population": 0.3740110599133404
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1=Nc2c(C)nc[nH+]c2NC1",
        "std_free_energy": -1.1431024074554443,
        "relative_population": 0.21636548893782592
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]