[
  {
    "molid": "mol4282",
    "smiles": "OCNc1nc(NCO)nc(NCO)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCNc1nc(NCO)nc(NCO)n1",
        "std_free_energy": -7.333703994750977,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCNc1nc(NCO)nc([NH2+]CO)n1",
        "std_free_energy": -0.993152379989624,
        "relative_population": 0.4925275048606371
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCNc1nc(NCO)[nH+]c(NCO)n1",
        "std_free_energy": -1.0230445861816406,
        "relative_population": 0.5074724951393629
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "OC[N-]c1nc(NCO)nc(NCO)n1",
        "std_free_energy": 2.142528533935547,
        "relative_population": 0.9958313513712728
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.89999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.0500002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]