[
  {
    "molid": "mol14503",
    "smiles": "COc1ccc2[nH]c3c(c2c1)CCN=C3C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2[nH]c3c(c2c1)CCN=C3C",
        "std_free_energy": -3.5624279975891113,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c3c(c2c1)CC[NH+]=C3C",
        "std_free_energy": -9.844566345214844,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc2[n-]c3c(c2c1)CCN=C3C",
        "std_free_energy": 15.431890487670898,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.78999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]