[
  {
    "molid": "mol15048",
    "smiles": "O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCO)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCO)c12",
        "std_free_energy": -4.92991828918457,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc2nc3ccccc3c([NH2+]CCCO)c12",
        "std_free_energy": -6.943453788757324,
        "relative_population": 0.5723008981909942
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc2[nH+]c3ccccc3c(NCCCO)c12",
        "std_free_energy": -6.6522088050842285,
        "relative_population": 0.4276991018090059
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.5500002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.55000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]