[
  {
    "molid": "mol30123",
    "smiles": "CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[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](n2ccc(N)[nH+]c2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC",
        "std_free_energy": -9.342510223388672,
        "relative_population": 0.07842375352531075
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC",
        "std_free_energy": -11.203499794006348,
        "relative_population": 0.5042723155178662
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC",
        "std_free_energy": -10.930937767028809,
        "relative_population": 0.38396615233696335
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC",
        "std_free_energy": -11.495068550109863,
        "relative_population": 0.9999999043348525
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.25,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]