[
  {
    "molid": "mol7417",
    "smiles": "CNc1cc(C)nc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cc(C)nc(C)n1",
        "std_free_energy": -4.893580436706543,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1cc(C)[nH+]c(C)n1",
        "std_free_energy": -5.39216423034668,
        "relative_population": 0.35940178561077857
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cc(C)nc(C)[nH+]1",
        "std_free_energy": -5.199313163757324,
        "relative_population": 0.2963644289880078
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1cc(C)nc(C)n1",
        "std_free_energy": -5.349044322967529,
        "relative_population": 0.3442337854012137
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]