[
  {
    "molid": "mol8213",
    "smiles": "CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3cnc(N(C)C)nc32)[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](n2c(=O)c(C)nc3cnc(N(C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "std_free_energy": -6.347446441650391,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3cnc(N(C)C)[nH+]c32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "std_free_energy": 3.663072347640991,
        "relative_population": 0.16125117313231532
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3cnc([NH+](C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "std_free_energy": 2.8169150352478027,
        "relative_population": 0.3758238476350775
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)[nH+]c3cnc(N(C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "std_free_energy": 3.2129318714141846,
        "relative_population": 0.25292770758254457
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3c[nH+]c(N(C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
        "std_free_energy": 3.3989410400390625,
        "relative_population": 0.20999727165006257
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]