[
  {
    "molid": "mol3587",
    "smiles": "CCC(C)N1CCC(c2ccccc2)(c2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H](C)N1CCC(c2ccccc2)(c2ccccc2)CC1",
        "std_free_energy": -1.8568150997161865,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H](C)[NH+]1CCC(c2ccccc2)(c2ccccc2)CC1",
        "std_free_energy": -8.845846176147461,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.67000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]