[
  {
    "molid": "mol8108",
    "smiles": "CC1=Nc2c(nc(O)n(C)c2=O)N(Cc2ccccc2)C1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1=Nc2c(nc(O)n(C)c2=O)N(Cc2ccccc2)[C@H]1C",
        "std_free_energy": -6.143708229064941,
        "relative_population": 0.9987568557910884
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=Nc2c(nc(O)n(C)c2=O)[NH+](Cc2ccccc2)[C@H]1C",
        "std_free_energy": 4.198006629943848,
        "relative_population": 0.3078760985344437
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=[NH+]c2c(nc(O)n(C)c2=O)N(Cc2ccccc2)[C@H]1C",
        "std_free_energy": 4.174679756164551,
        "relative_population": 0.31514230487876366
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1=Nc2c([nH+]c(O)n(C)c2=O)N(Cc2ccccc2)[C@H]1C",
        "std_free_energy": 3.995731830596924,
        "relative_population": 0.37689710678594845
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1=Nc2c([nH+]c(O)n(C)c2=O)[NH+](Cc2ccccc2)[C@H]1C",
        "std_free_energy": 15.90368366241455,
        "relative_population": 0.36861962701423084
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC1=[NH+]c2c(nc(O)n(C)c2=O)[NH+](Cc2ccccc2)[C@H]1C",
        "std_free_energy": 15.582524299621582,
        "relative_population": 0.5082251988000013
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC1=[NH+]c2c([nH+]c(O)n(C)c2=O)N(Cc2ccccc2)[C@H]1C",
        "std_free_energy": 17.000003814697266,
        "relative_population": 0.12315517418576788
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=Nc2c(nc([O-])n(C)c2=O)N(Cc2ccccc2)[C@H]1C",
        "std_free_energy": -3.9963154792785645,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.37,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]