[
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    "molid": "mol30188",
    "smiles": "COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C",
        "std_free_energy": -1.2130656242370605,
        "relative_population": 0.6333807040996506
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        "id": "0_3",
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        "std_free_energy": -0.6638184785842896,
        "relative_population": 0.36570409543435173
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        "id": "1_1",
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        "std_free_energy": -4.538465976715088,
        "relative_population": 0.14893259872883025
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        "id": "1_2",
        "charge": 1,
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        "std_free_energy": -6.1663408279418945,
        "relative_population": 0.7585196442776405
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      {
        "id": "1_3",
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        "std_free_energy": -4.062696933746338,
        "relative_population": 0.09254775699352914
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C",
        "std_free_energy": -8.737049102783203,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]