[
  {
    "molid": "mol7296",
    "smiles": "Cc1nc(N)nc(N)c1CC(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc(N)c1CC(C)C",
        "std_free_energy": -4.284712314605713,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c(N)c1CC(C)C",
        "std_free_energy": -6.31183385848999,
        "relative_population": 0.09369595190268555
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)nc([NH3+])c1CC(C)C",
        "std_free_energy": -7.4203572273254395,
        "relative_population": 0.28388759126379814
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N)nc(N)c1CC(C)C",
        "std_free_energy": -7.688283920288086,
        "relative_population": 0.3711124243749107
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc(N)c1CC(C)C",
        "std_free_energy": -7.298442363739014,
        "relative_population": 0.2513040324586056
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]