[
  {
    "molid": "mol8215",
    "smiles": "CC(=O)C(O)[C@H]1O[C@@H](Oc2cnc3cnc(N(C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc(N(C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O",
        "std_free_energy": -5.7344560623168945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc(N(C)C)[nH+]c3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O",
        "std_free_energy": 3.2585766315460205,
        "relative_population": 0.23166455557482754
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3c[nH+]c(N(C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O",
        "std_free_energy": 3.1462345123291016,
        "relative_population": 0.25920844979005525
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc([NH+](C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O",
        "std_free_energy": 3.371305227279663,
        "relative_population": 0.20696751498175148
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc(N(C)C)nc3[nH+]2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O",
        "std_free_energy": 3.4511704444885254,
        "relative_population": 0.19108084892527916
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2c[nH+]c3cnc(N(C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O",
        "std_free_energy": 3.993628740310669,
        "relative_population": 0.11107863072808664
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]