[
  {
    "molid": "mol30139",
    "smiles": "CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OCC",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC",
        "std_free_energy": -11.788683891296387,
        "relative_population": 0.44862019455991436
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)[nH+]cnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC",
        "std_free_energy": -10.127385139465332,
        "relative_population": 0.08518947438267076
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH3+])ncnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC",
        "std_free_energy": -10.58483600616455,
        "relative_population": 0.13460287180006106
      },
      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC",
        "std_free_energy": -11.464174270629883,
        "relative_population": 0.3242993526801206
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC",
        "std_free_energy": -12.042869567871094,
        "relative_population": 0.9999998209805444
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.73,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]