[
  {
    "molid": "mol7516",
    "smiles": "CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2N)[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)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "std_free_energy": -5.961913585662842,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2[NH3+])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "std_free_energy": -0.46135830879211426,
        "relative_population": 0.3195019589087203
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)[nH+]cc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "std_free_energy": 0.09774404019117355,
        "relative_population": 0.1826663118745134
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)OC[C@H]1O[C@@H](Nc2[nH+]c(N(C)C)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "std_free_energy": 0.3567267060279846,
        "relative_population": 0.14098850893587103
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)OC[C@H]1O[C@@H](Nc2nc([NH+](C)C)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "std_free_energy": -0.20959852635860443,
        "relative_population": 0.24839087705048765
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(=O)OC[C@H]1O[C@@H]([NH2+]c2nc(N(C)C)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "std_free_energy": 0.6190942525863647,
        "relative_population": 0.10845234323040752
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]