[
  {
    "molid": "mol8039",
    "smiles": "COc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C",
        "std_free_energy": -3.9866786003112793,
        "relative_population": 0.8777950204807098
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "COc1nc([NH3+])nc2c1nc(C(=O)[O-])c(=O)n2C",
        "std_free_energy": -1.233194351196289,
        "relative_population": 0.055920377879057
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc(N)nc2c1[nH+]c(C(=O)O)c(=O)n2C",
        "std_free_energy": 7.928033828735352,
        "relative_population": 0.23162835551380573
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1[nH+]c(N)nc2c1nc(C(=O)O)c(=O)n2C",
        "std_free_energy": 7.453530788421631,
        "relative_population": 0.37227663175036335
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "COc1nc([NH3+])nc2c1nc(C(=O)O)c(=O)n2C",
        "std_free_energy": 8.274761199951172,
        "relative_population": 0.16376079567403248
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "COc1nc(N)[nH+]c2c1nc(C(=O)O)c(=O)n2C",
        "std_free_energy": 7.927860736846924,
        "relative_population": 0.23166845197336086
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1nc(N)nc2c1nc(C(=O)[O-])c(=O)n2C",
        "std_free_energy": -11.142461776733398,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]