[
  {
    "molid": "mol15351",
    "smiles": "COc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3",
        "std_free_energy": -5.063418865203857,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3",
        "std_free_energy": -6.016788482666016,
        "relative_population": 0.5999610937603436
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3",
        "std_free_energy": -5.611485481262207,
        "relative_population": 0.4000389062396564
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.1399999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.1399998664856,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]