[
  {
    "molid": "mol18349",
    "smiles": "CC(=O)Nc1ccc2nc(N(C)CCN(C)C)ccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1ccc2nc(N(C)CCN(C)C)ccc2c1",
        "std_free_energy": -4.557147026062012,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2[nH+]c(N(C)CCN(C)C)ccc2c1",
        "std_free_energy": -7.907259941101074,
        "relative_population": 0.2089385843099613
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2nc([NH+](C)CCN(C)C)ccc2c1",
        "std_free_energy": -7.665244102478027,
        "relative_population": 0.16402592837604538
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2nc(N(C)CC[NH+](C)C)ccc2c1",
        "std_free_energy": -9.00622272491455,
        "relative_population": 0.6270354873139933
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]