[
  {
    "molid": "mol18354",
    "smiles": "CC(=O)Nc1ccc2nc(CCCN(C)C)ccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1ccc2nc(CCCN(C)C)ccc2c1",
        "std_free_energy": -3.513446807861328,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2[nH+]c(CCCN(C)C)ccc2c1",
        "std_free_energy": -7.163125038146973,
        "relative_population": 0.1022705551943538
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2nc(CCC[NH+](C)C)ccc2c1",
        "std_free_energy": -9.335371971130371,
        "relative_population": 0.8977294448056461
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)[N-]c1ccc2nc(CCCN(C)C)ccc2c1",
        "std_free_energy": 10.096124649047852,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]