[
  {
    "molid": "mol30007",
    "smiles": "CC(C)OP(=O)(COCCn1cnc2cnc(N=C(N)N)nc21)OC(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)OP(=O)(COCCn1cnc2cnc(N=C(N)N)nc21)OC(C)C",
        "std_free_energy": -3.658043384552002,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)OP(=O)(COCCn1cnc2c[nH+]c(N=C(N)N)nc21)OC(C)C",
        "std_free_energy": -6.010436534881592,
        "relative_population": 0.13195887787602203
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)OP(=O)(COCCn1cnc2cnc([NH+]=C(N)N)nc21)OC(C)C",
        "std_free_energy": -7.556823253631592,
        "relative_population": 0.6194779217163541
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)OP(=O)(COCCn1cnc2cnc(N=C(N)N)[nH+]c21)OC(C)C",
        "std_free_energy": -6.456033706665039,
        "relative_population": 0.2060435418362507
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]