[
  {
    "molid": "mol29550",
    "smiles": "CN1CN(C)c2c1[nH]c(=O)[nH]c2=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CN(C)c2c1[nH]c(=O)[nH]c2=O",
        "std_free_energy": -6.419013023376465,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1C[NH+](C)c2c1[nH]c(=O)[nH]c2=O",
        "std_free_energy": 1.580538034439087,
        "relative_population": 0.7982336035196792
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN1C[NH+](C)c2[nH]c(=O)[nH]c(=O)c21",
        "std_free_energy": 3.2125024795532227,
        "relative_population": 0.15609063712425789
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]