[
  {
    "molid": "mol6155",
    "smiles": "CCN(CC)C(C)C(C)NC(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)[C@H](C)[C@H](C)NC(=O)c1ccccc1",
        "std_free_energy": -3.197444438934326,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)[C@H](C)[C@H](C)NC(=O)c1ccccc1",
        "std_free_energy": -8.912583351135254,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.574,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.312,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]