[
  {
    "molid": "mol6985",
    "smiles": "C=C=Cc1c(C)nc(NC)nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=C=Cc1c(C)nc(NC)nc1C",
        "std_free_energy": -6.625863552093506,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=C=Cc1c(C)nc([NH2+]C)nc1C",
        "std_free_energy": -1.240114688873291,
        "relative_population": 0.47710750761419607
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=C=Cc1c(C)nc(NC)[nH+]c1C",
        "std_free_energy": -1.3317487239837646,
        "relative_population": 0.5228924923858038
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]