[
  {
    "molid": "mol157",
    "smiles": "CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1",
        "std_free_energy": -3.538451671600342,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(=O)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1",
        "std_free_energy": -8.329767227172852,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]