[
  {
    "molid": "mol30027",
    "smiles": "CCCOP(=O)(COCCn1cnc2c(N)nc(N=C(N)N)nc21)OCCC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCOP(=O)(COCCn1cnc2c(N)nc(N=C(N)N)nc21)OCCC",
        "std_free_energy": -3.7166643142700195,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCOP(=O)(COCCn1cnc2c(N)[nH+]c(N=C(N)N)nc21)OCCC",
        "std_free_energy": -6.111499786376953,
        "relative_population": 0.10334378592947274
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCOP(=O)(COCCn1c[nH+]c2c(N)nc(N=C(N)N)nc21)OCCC",
        "std_free_energy": -5.44003963470459,
        "relative_population": 0.05280474246962556
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCOP(=O)(COCCn1cnc2c(N)nc([NH+]=C(N)N)nc21)OCCC",
        "std_free_energy": -7.534871578216553,
        "relative_population": 0.42898971732061125
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CCCOP(=O)(COCCn1cnc2c([NH3+])nc(N=C(N)N)nc21)OCCC",
        "std_free_energy": -7.42842960357666,
        "relative_population": 0.38567342997937043
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]