[
  {
    "molid": "mol16581",
    "smiles": "COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3",
        "std_free_energy": -2.054774045944214,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[NH+](C)CC3",
        "std_free_energy": -8.724313735961914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.89999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]