[
  {
    "molid": "mol17463",
    "smiles": "CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)NC[C@@H](O)COc1cccc2c1CCC(=O)N2",
        "std_free_energy": -3.043447494506836,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1CCC(=O)N2",
        "std_free_energy": -9.697096824645996,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]