[
  {
    "molid": "mol15615",
    "smiles": "CCN(CC)CCC(OC(=O)c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CC[C@H](OC(=O)c1ccccc1)c1ccccc1",
        "std_free_energy": -4.291945934295654,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CC[C@H](OC(=O)c1ccccc1)c1ccccc1",
        "std_free_energy": -6.991463661193848,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.5300002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.53000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]