[
  {
    "molid": "mol18662",
    "smiles": "Cc1cccc2c1CCC21CCc2c(C(=O)N(C)C)cn3c(C)c(C)nc3c2O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc2c1CC[C@]21CCc2c(C(=O)N(C)C)cn3c(C)c(C)nc3c2O1",
        "std_free_energy": -5.097900390625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc2c1CC[C@]21CCc2c(C(=O)N(C)C)cn3c(C)c(C)[nH+]c3c2O1",
        "std_free_energy": -4.389021873474121,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]