[
  {
    "molid": "mol8153",
    "smiles": "CC1=Nc2nc(C)c(C)nc2C(C)(O)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=Nc2nc(C)c(C)nc2[C@@](C)(O)N1",
        "std_free_energy": -6.879656791687012,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=Nc2nc(C)c(C)[nH+]c2[C@@](C)(O)N1",
        "std_free_energy": -0.653958797454834,
        "relative_population": 0.26243161048433694
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=[NH+]c2nc(C)c(C)nc2[C@@](C)(O)N1",
        "std_free_energy": -1.3091819286346436,
        "relative_population": 0.5053309937691298
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=Nc2[nH+]c(C)c(C)nc2[C@@](C)(O)N1",
        "std_free_energy": -0.5317283868789673,
        "relative_population": 0.23223739574653313
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]