[
  {
    "molid": "mol8225",
    "smiles": "CC1=Nc2c(nc(O)n(C)c2=O)N(CCCO)C1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=Nc2c(nc([O-])n(C)c2=O)[NH+](CCCO)[C@@H]1C",
        "std_free_energy": -3.5971295833587646,
        "relative_population": 0.08613564308425847
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC1=Nc2c(nc(O)n(C)c2=O)N(CCCO)[C@@H]1C",
        "std_free_energy": -5.958887577056885,
        "relative_population": 0.9138635692856544
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=Nc2c(nc(O)n(C)c2=O)[NH+](CCCO)[C@@H]1C",
        "std_free_energy": 4.716311931610107,
        "relative_population": 0.18109722382515456
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=Nc2c([nH+]c(O)n(C)c2=O)N(CCCO)[C@@H]1C",
        "std_free_energy": 3.466710090637207,
        "relative_population": 0.6318397969855462
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=[NH+]c2c(nc(O)n(C)c2=O)N(CCCO)[C@@H]1C",
        "std_free_energy": 4.684572696685791,
        "relative_population": 0.1869373006859963
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1=[NH+]c2c([nH+]c(O)n(C)c2=O)N(CCCO)[C@@H]1C",
        "std_free_energy": 17.74198341369629,
        "relative_population": 0.06205353053377914
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC1=[NH+]c2c(nc(O)n(C)c2=O)[NH+](CCCO)[C@@H]1C",
        "std_free_energy": 16.24237823486328,
        "relative_population": 0.27799484964787935
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC1=Nc2c([nH+]c(O)n(C)c2=O)[NH+](CCCO)[C@@H]1C",
        "std_free_energy": 15.377814292907715,
        "relative_population": 0.6599516198183415
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=Nc2c(nc([O-])n(C)c2=O)N(CCC[O-])[C@@H]1C",
        "std_free_energy": 9.805305480957031,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=Nc2c(nc([O-])n(C)c2=O)N(CCCO)[C@@H]1C",
        "std_free_energy": -3.8918023109436035,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.41,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.12,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]