[
  {
    "molid": "mol14783",
    "smiles": "Brc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Brc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3",
        "std_free_energy": -5.815527439117432,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Brc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3",
        "std_free_energy": -5.299579620361328,
        "relative_population": 0.7158248649689134
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Brc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3",
        "std_free_energy": -4.375734806060791,
        "relative_population": 0.2841751350310866
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.3800001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.38000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]