[
  {
    "molid": "mol30104",
    "smiles": "COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC2C1N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1[NH+](C)C",
        "std_free_energy": -2.6293158531188965,
        "relative_population": 0.07112764817313011
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C",
        "std_free_energy": -5.198811054229736,
        "relative_population": 0.9288723518268698
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C",
        "std_free_energy": -0.5457658767700195,
        "relative_population": 0.4032305575179542
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C-]1N(C)C",
        "std_free_energy": -0.24718362092971802,
        "relative_population": 0.29914435380764043
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "COC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C",
        "std_free_energy": -0.16747795045375824,
        "relative_population": 0.2762263325305295
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "COC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C-]1N(C)C",
        "std_free_energy": 3.03666090965271,
        "relative_population": 0.9751392586321084
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]