[
  {
    "molid": "mol30119",
    "smiles": "CCOP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3C(=O)NC(N)=NC32)C[C@@H]1OP(=O)(O)OCC",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)C[C@@H]1O[P@](=O)(O)OCC",
        "std_free_energy": -9.852677345275879,
        "relative_population": 0.10038644051390344
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(=O)NC(N)=N[C@H]32)C[C@@H]1O[P@](=O)([O-])OCC",
        "std_free_energy": -11.301366806030273,
        "relative_population": 0.4273984021099096
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)NC(N)=[NH+][C@H]32)C[C@@H]1O[P@](=O)([O-])OCC",
        "std_free_energy": -11.14743423461914,
        "relative_population": 0.3664213983986848
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CCO[P@@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO[P@@](=O)(O)OCC",
        "std_free_energy": -9.905051231384277,
        "relative_population": 0.10578418515901826
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)C[C@@H]1O[P@](=O)([O-])OCC",
        "std_free_energy": -9.497093200683594,
        "relative_population": 0.9999849208292286
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.59,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]