[
  {
    "molid": "mol8180",
    "smiles": "COc1cnc2c(N(C)C)ncnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cnc2c(N(C)C)ncnc2n1",
        "std_free_energy": -7.386450290679932,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c[nH+]c2c(N(C)C)ncnc2n1",
        "std_free_energy": 0.7130428552627563,
        "relative_population": 0.12758160556887507
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cnc2c(N(C)C)[nH+]cnc2n1",
        "std_free_energy": 0.1577553153038025,
        "relative_population": 0.22230353960529556
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cnc2c([NH+](C)C)ncnc2n1",
        "std_free_energy": -0.062293410301208496,
        "relative_population": 0.277020765504925
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cnc2c(N(C)C)nc[nH+]c2n1",
        "std_free_energy": -0.08244040608406067,
        "relative_population": 0.2826585027375929
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cnc2c(N(C)C)ncnc2[nH+]1",
        "std_free_energy": 1.0571612119674683,
        "relative_population": 0.09043558658331156
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]