[
  {
    "molid": "mol14770",
    "smiles": "C1COCCOCc2n[nH]c(n2)COCCOCCO1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1COCCOCc2n[nH]c(n2)COCCOCCO1",
        "std_free_energy": -6.498255729675293,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1COCCOCc2n[nH]c([nH+]2)COCCOCCO1",
        "std_free_energy": 3.1969172954559326,
        "relative_population": 0.6392832627203049
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1COCCOCc2nc([nH+][nH]2)COCCOCCO1",
        "std_free_energy": 3.769171953201294,
        "relative_population": 0.36071673727969517
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C1COCCOCc2n[n-]c(n2)COCCOCCO1",
        "std_free_energy": 0.4020102918148041,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.5500002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.55000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.3599999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]