[
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    "molid": "mol30193",
    "smiles": "CO[C@@H]1C(OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C",
        "std_free_energy": -3.582058906555176,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C",
        "std_free_energy": -1.9697093963623047,
        "relative_population": 0.07475992229515598
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C",
        "std_free_energy": -4.449774742126465,
        "relative_population": 0.8927863378837028
      },
      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C",
        "std_free_energy": 4.852426052093506,
        "relative_population": 0.8269342319368996
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      {
        "id": "-2_9",
        "charge": -2,
        "smiles": "CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c([N-]C(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C",
        "std_free_energy": 7.174829959869385,
        "relative_population": 0.08107067118227704
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]