[
  {
    "molid": "mol33198",
    "smiles": "Cc1ccc(C(c2ccc(C)cc2)N2CCN(C)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(C(c2ccc(C)cc2)N2CCN(C)CC2)cc1",
        "std_free_energy": -5.484090328216553,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(C(c2ccc(C)cc2)N2CC[NH+](C)CC2)cc1",
        "std_free_energy": -8.255172729492188,
        "relative_population": 0.6062651387579752
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(C(c2ccc(C)cc2)[NH+]2CCN(C)CC2)cc1",
        "std_free_energy": -7.823533058166504,
        "relative_population": 0.3937348612420247
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.21000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]