[
  {
    "molid": "mol31653",
    "smiles": "C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/[O-]",
        "std_free_energy": 0.8574944734573364,
        "relative_population": 0.6726715475467978
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-]",
        "std_free_energy": 2.215703010559082,
        "relative_population": 0.172957972443752
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/O",
        "std_free_energy": 2.416889190673828,
        "relative_population": 0.1414381403773999
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-]",
        "std_free_energy": -3.112575054168701,
        "relative_population": 0.9909987843675242
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.32999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.02000045776367,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]