[
  {
    "molid": "mol7343",
    "smiles": "COc1cnc(=N)n(C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cnc(=N)n(C)c1",
        "std_free_energy": -0.8897249698638916,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cnc(=[NH2+])n(C)c1",
        "std_free_energy": -9.260135650634766,
        "relative_population": 0.738983385467287
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1c[nH+]c(=N)n(C)c1",
        "std_free_energy": -8.219444274902344,
        "relative_population": 0.261016614532713
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]