[
  {
    "molid": "mol11743",
    "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N(C)C",
        "std_free_energy": -7.071329116821289,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH+]c1N(C)C",
        "std_free_energy": -0.9070194959640503,
        "relative_population": 0.626345264250648
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1[NH+](C)C",
        "std_free_energy": -0.3904499411582947,
        "relative_population": 0.37365473574935204
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](C[O-])O2)c(=O)nc1N(C)C",
        "std_free_energy": 10.27193546295166,
        "relative_population": 0.43449105434088614
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cn([C@H]2C[C@H]([O-])[C@@H](CO)O2)c(=O)nc1N(C)C",
        "std_free_energy": 10.008384704589844,
        "relative_population": 0.5655089456591139
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]