[
  {
    "molid": "mol29756",
    "smiles": "CN(C)CCCn1c2c(c3ccccc31)CCCCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCCn1c2c(c3ccccc31)CCCCCC2",
        "std_free_energy": -2.721179246902466,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCCn1c2c(c3ccccc31)CCCCCC2",
        "std_free_energy": -8.925670623779297,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]