[
  {
    "molid": "mol20865",
    "smiles": "Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1",
        "std_free_energy": -1.8067681789398193,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1)CCc1cccnc1C2=C1CC[NH2+]CC1",
        "std_free_energy": -8.57623291015625,
        "relative_population": 0.952361920069404
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]