[
  {
    "molid": "mol11742",
    "smiles": "CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C",
        "std_free_energy": -7.0016374588012695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH2+]c1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C",
        "std_free_energy": -0.5965510606765747,
        "relative_population": 0.44924055259167756
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1[nH+]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C",
        "std_free_energy": -0.8002907037734985,
        "relative_population": 0.5507594474083226
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](C[O-])O2)cc1C",
        "std_free_energy": 10.72124195098877,
        "relative_population": 0.11036030939116107
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCNc1nc(=O)n([C@H]2C[C@H]([O-])[C@@H](CO)O2)cc1C",
        "std_free_energy": 10.515894889831543,
        "relative_population": 0.13551707050538545
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC[N-]c1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C",
        "std_free_energy": 8.799437522888184,
        "relative_population": 0.7541226201034535
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]