[
  {
    "molid": "mol34870",
    "smiles": "COc1cccnc1C(=O)NC12CC3CC(CC(C3)C1)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccnc1C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2",
        "std_free_energy": -6.74515438079834,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc[nH+]c1C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2",
        "std_free_energy": 2.0318031311035156,
        "relative_population": 0.7332129909591397
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccnc1C(=[OH+])N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2",
        "std_free_energy": 3.0427887439727783,
        "relative_population": 0.2667870090408603
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]