[
  {
    "molid": "mol4264",
    "smiles": "Nc1nc(NCO)nc(NCO)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(NCO)nc(NCO)n1",
        "std_free_energy": -7.2757978439331055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(NCO)nc(NCO)[nH+]1",
        "std_free_energy": -1.2814429998397827,
        "relative_population": 0.23658635517695564
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(NCO)nc([NH2+]CO)n1",
        "std_free_energy": -1.2925435304641724,
        "relative_population": 0.2392272196387138
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1nc(NCO)nc(NCO)n1",
        "std_free_energy": -1.5226190090179443,
        "relative_population": 0.30111410781236086
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(NCO)[nH+]c(NCO)n1",
        "std_free_energy": -1.222625732421875,
        "relative_population": 0.22307231737196964
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1nc([N-]CO)nc(NCO)n1",
        "std_free_energy": 2.673063039779663,
        "relative_population": 0.9893751095723591
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6500001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]