[
  {
    "molid": "mol30150",
    "smiles": "CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC2C1N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C",
        "std_free_energy": -5.388147354125977,
        "relative_population": 0.9578938705516044
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C-]1N(C)C",
        "std_free_energy": -1.1114952564239502,
        "relative_population": 0.37844566695985377
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C",
        "std_free_energy": -0.5470796227455139,
        "relative_population": 0.21521916490498977
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C",
        "std_free_energy": -1.1313416957855225,
        "relative_population": 0.38603149276556775
      },
      {
        "id": "-2_9",
        "charge": -2,
        "smiles": "CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C-]1N(C)C",
        "std_free_energy": 1.4004584550857544,
        "relative_population": 0.9897931443013878
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.85,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]