[
  {
    "molid": "mol17477",
    "smiles": "CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1CCC[C@H](C)N1CCC[C@@](O)(c1ccccc1)c1ccccn1",
        "std_free_energy": -2.772836685180664,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1CCC[C@H](C)[NH+]1CCC[C@@](O)(c1ccccc1)c1ccccn1",
        "std_free_energy": -9.50201416015625,
        "relative_population": 0.9781093012807256
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]