[
  {
    "molid": "mol30099",
    "smiles": "CCOP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3C(N)=NC=NC32)C[C@@H]1OP(=O)(O)OCC",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=NC=N[C@H]32)C[C@@H]1O[P@@](=O)(O)OCC",
        "std_free_energy": -6.582462787628174,
        "relative_population": 0.16739490737945611
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(N)=NC=[NH+][C@H]32)O[C@@H]1CO[P@](=O)(O)OCC",
        "std_free_energy": -6.748157501220703,
        "relative_population": 0.19756160293834285
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@H]3C(N)=NC=N[C@H]32)O[C@@H]1CO[P@](=O)(O)OCC",
        "std_free_energy": -6.560249328613281,
        "relative_population": 0.16371748283850868
      },
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=NC=[NH+][C@H]32)C[C@@H]1O[P@@](=O)(O)OCC",
        "std_free_energy": -6.914626121520996,
        "relative_population": 0.233345239060455
      },
      {
        "id": "0_8",
        "charge": 0,
        "smiles": "CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(N)=[NH+]C=N[C@H]32)O[C@@H]1CO[P@](=O)(O)OCC",
        "std_free_energy": -6.102991104125977,
        "relative_population": 0.10363592666836237
      },
      {
        "id": "0_10",
        "charge": 0,
        "smiles": "CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=[NH+]C=N[C@H]32)C[C@@H]1O[P@@](=O)(O)OCC",
        "std_free_energy": -6.2842206954956055,
        "relative_population": 0.1242273859012582
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCO[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=NC=N[C@H]32)C[C@@H]1O[P@@](=O)(O)OCC",
        "std_free_energy": 3.4940989017486572,
        "relative_population": 0.13387717103252514
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@H]3C(N)=NC=N[C@H]32)O[C@@H]1CO[P@@](O)(=[OH+])OCC",
        "std_free_energy": 3.252185821533203,
        "relative_population": 0.1705171410545778
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=[NH+]C=[NH+][C@H]32)C[C@@H]1O[P@@](=O)([O-])OCC",
        "std_free_energy": 4.206243991851807,
        "relative_population": 0.0656788959450329
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "CCO[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=NC=N[C@H]32)C[C@@H]1O[P@](O)(=[OH+])OCC",
        "std_free_energy": 3.7301695346832275,
        "relative_population": 0.10572613435141412
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "CCO[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=[NH+]C=N[C@H]32)C[C@@H]1O[P@@](=O)(O)OCC",
        "std_free_energy": 2.8064472675323486,
        "relative_population": 0.26628692150151057
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "CCO[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=NC=[NH+][C@H]32)C[C@@H]1O[P@@](=O)(O)OCC",
        "std_free_energy": 3.1599159240722656,
        "relative_population": 0.1869994588828396
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]