[
  {
    "molid": "mol29736",
    "smiles": "c1ccc(CN(CCN2CCCC2)c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CN(CCN2CCCC2)c2ccccc2)cc1",
        "std_free_energy": -3.3949036598205566,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(CN(CC[NH+]2CCCC2)c2ccccc2)cc1",
        "std_free_energy": -9.686678886413574,
        "relative_population": 0.99118861194848
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(C[NH+](CC[NH+]2CCCC2)c2ccccc2)cc1",
        "std_free_energy": 0.935603678226471,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.99,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]