[
  {
    "molid": "mol4284",
    "smiles": "COCNc1nc(NCOC)nc(NCOC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCNc1nc(NCOC)nc(NCOC)n1",
        "std_free_energy": -6.900960922241211,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCNc1nc(NCOC)[nH+]c(NCOC)n1",
        "std_free_energy": -0.8655003905296326,
        "relative_population": 0.46805529330612067
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCNc1nc(NCOC)nc([NH2+]COC)n1",
        "std_free_energy": -0.9934535026550293,
        "relative_population": 0.5319447066938793
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]