[
  {
    "molid": "mol7517",
    "smiles": "CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "std_free_energy": -6.379942893981934,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)[nH+]cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "std_free_energy": 5.060643196105957,
        "relative_population": 0.26063097891011194
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)OC[C@H]1O[C@@H](Nc2nc([NH+](C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "std_free_energy": 4.444081783294678,
        "relative_population": 0.4828311206205305
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)OC[C@H]1O[C@@H]([NH2+]c2nc(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "std_free_energy": 5.7012786865234375,
        "relative_population": 0.13734143374674446
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)OC[C@H]1O[C@@H](Nc2[nH+]c(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "std_free_energy": 5.842975616455078,
        "relative_population": 0.11919646672261301
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]