[
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    "molid": "mol13462",
    "smiles": "Cn1ncc2c(NCCO)ncnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ncc2c(NCCO)ncnc21",
        "std_free_energy": -7.775694847106934,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1ncc2c(NCCO)[nH+]cnc21",
        "std_free_energy": -0.636925458908081,
        "relative_population": 0.30432862128947835
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1ncc2c([NH2+]CCO)ncnc21",
        "std_free_energy": -0.5550873875617981,
        "relative_population": 0.2804148285422206
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1ncc2c(NCCO)nc[nH+]c21",
        "std_free_energy": -0.5972596406936646,
        "relative_population": 0.29249345502114343
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1[nH+]cc2c(NCCO)ncnc21",
        "std_free_energy": 0.27092620730400085,
        "relative_population": 0.12276309514715761
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.8599999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.85999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]