[
  {
    "molid": "mol8083",
    "smiles": "CC1N(C)c2c(nc(N)n(C)c2=O)NC1(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1N(C)c2c(nc(N)n(C)c2=O)NC1(C)C",
        "std_free_energy": -6.880526542663574,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1N(C)c2c(nc([NH3+])n(C)c2=O)NC1(C)C",
        "std_free_energy": -0.17814600467681885,
        "relative_population": 0.080367239311669
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H]1N(C)c2c(nc(N)n(C)c2=O)[NH2+]C1(C)C",
        "std_free_energy": -1.6172304153442383,
        "relative_population": 0.33889523982792286
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@@H]1[NH+](C)c2c(nc(N)n(C)c2=O)NC1(C)C",
        "std_free_energy": -1.9631041288375854,
        "relative_population": 0.47893493162226114
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@@H]1N(C)c2c([nH+]c(N)n(C)c2=O)NC1(C)C",
        "std_free_energy": -0.41457492113113403,
        "relative_population": 0.10180258923814707
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]