[
  {
    "molid": "mol4283",
    "smiles": "OCCCNc1nc(NCCCO)nc(NCCCO)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCCNc1nc(NCCCO)nc(NCCCO)n1",
        "std_free_energy": -6.069026947021484,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCCNc1nc(NCCCO)[nH+]c(NCCCO)n1",
        "std_free_energy": -2.739847183227539,
        "relative_population": 0.4339001190896556
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCCCNc1nc(NCCCO)nc([NH2+]CCCO)n1",
        "std_free_energy": -3.005803346633911,
        "relative_population": 0.5660998809103445
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.52000045776367,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]