[
  {
    "molid": "mol14675",
    "smiles": "O=c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1",
        "std_free_energy": -5.828739643096924,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H]([O-])[C@@H]3O)c2[n-]1",
        "std_free_energy": 8.682233810424805,
        "relative_population": 0.08167778137406759
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=c1[n-]c2c(ncn2[C@H]2O[C@@H](C[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1",
        "std_free_energy": 8.074907302856445,
        "relative_population": 0.14992100449019494
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "O=c1[n-]c2c(ncn2[C@H]2O[C@@H](CO)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1",
        "std_free_energy": 7.928129196166992,
        "relative_population": 0.1736230596225228
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=c1[n-]c2c(ncn2[C@H]2O[C@@H](C[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1",
        "std_free_energy": 7.944878578186035,
        "relative_population": 0.17073919952676622
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](C[O-])[C@H](O)[C@@H]3[O-])c2[nH]1",
        "std_free_energy": 8.926351547241211,
        "relative_population": 0.0639859977494349
      },
      {
        "id": "-3_6",
        "charge": -3,
        "smiles": "O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3[O-])c2[n-]1",
        "std_free_energy": 8.615373611450195,
        "relative_population": 0.0873254732465229
      },
      {
        "id": "-3_7",
        "charge": -3,
        "smiles": "O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](C[O-])[C@H](O)[C@@H]3O)c2[n-]1",
        "std_free_energy": 8.579090118408203,
        "relative_population": 0.090552129648871
      },
      {
        "id": "-3_9",
        "charge": -3,
        "smiles": "O=c1[nH]c(=O)c2ncn([C@H]3O[C@@H](C[O-])[C@H]([O-])[C@@H]3[O-])c2[nH]1",
        "std_free_energy": 8.537424087524414,
        "relative_population": 0.09440478250282995
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[n-]c2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1",
        "std_free_energy": -7.360797882080078,
        "relative_population": 0.8845787297376937
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1",
        "std_free_energy": -5.324275016784668,
        "relative_population": 0.11542127026230632
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[n-]1",
        "std_free_energy": 5.87744665145874,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 13.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Datawarrior"
      }
    ]
  }
]