[
  {
    "molid": "mol8113",
    "smiles": "CN(C)c1nc2c(c(N(C)C)n1)NC(=O)CN2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nc2c(c(N(C)C)n1)NC(=O)CN2",
        "std_free_energy": -6.984854221343994,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nc2c(c(N(C)C)[nH+]1)NC(=O)CN2",
        "std_free_energy": -2.123460292816162,
        "relative_population": 0.12337067233597093
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1nc([NH+](C)C)nc2c1NC(=O)CN2",
        "std_free_energy": -2.8964221477508545,
        "relative_population": 0.26724217633084346
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1nc2c(c(N(C)C)n1)NC(=O)C[NH2+]2",
        "std_free_energy": -2.5745463371276855,
        "relative_population": 0.1936939748072049
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1nc(N(C)C)c2c([nH+]1)NCC(=O)N2",
        "std_free_energy": -1.9641811847686768,
        "relative_population": 0.10520536654351724
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)c1nc2c(c([NH+](C)C)n1)NC(=O)CN2",
        "std_free_energy": -3.0464115142822266,
        "relative_population": 0.3104878099824634
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]