[
  {
    "molid": "mol34873",
    "smiles": "COc1cccnc1C(=O)Nc1c(C(C)C)cccc1C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccnc1C(=O)Nc1c(C(C)C)cccc1C(C)C",
        "std_free_energy": -7.072481155395508,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccnc1C(=[OH+])Nc1c(C(C)C)cccc1C(C)C",
        "std_free_energy": 3.120962619781494,
        "relative_population": 0.2662700720188042
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc[nH+]c1C(=O)Nc1c(C(C)C)cccc1C(C)C",
        "std_free_energy": 2.107332706451416,
        "relative_population": 0.7337299279811959
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]