[
  {
    "molid": "mol16819",
    "smiles": "Cc1cc2cc[nH]c2c(C(=O)Nc2ccn(C)n2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2cc[nH]c2c(C(=O)Nc2ccn(C)n2)n1",
        "std_free_energy": -6.974951267242432,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2cc[nH]c2c(C(=O)Nc2ccn(C)n2)[nH+]1",
        "std_free_energy": -2.565948009490967,
        "relative_population": 0.6379355607880828
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2cc[nH]c2c(C(=O)Nc2ccn(C)[nH+]2)n1",
        "std_free_energy": -1.99953293800354,
        "relative_population": 0.36206443921191717
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]