[
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    "molid": "mol2680",
    "smiles": "O=C1COc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)NC3)nc2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1COc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)NC3)nc2N1",
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        "relative_population": 1.0
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        "smiles": "O=C1COc2ccc(C[NH2+][C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)NC3)nc2N1",
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        "id": "1_3",
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        "smiles": "O=C1COc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)[NH2+]C3)nc2N1",
        "std_free_energy": -8.516134262084961,
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        "id": "1_4",
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        "smiles": "O=C1COc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)c[nH+]c5ccc(F)cc45)NC3)nc2N1",
        "std_free_energy": -6.13795280456543,
        "relative_population": 0.055924586276596806
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        "id": "2_6",
        "charge": 2,
        "smiles": "O=C1COc2ccc(C[NH2+][C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)[NH2+]C3)nc2N1",
        "std_free_energy": -6.4620866775512695,
        "relative_population": 0.9776382274499599
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      {
        "id": "-1_1",
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        "smiles": "O=C1[CH-]Oc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)NC3)nc2N1",
        "std_free_energy": 5.887970924377441,
        "relative_population": 0.6909098995302362
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1COc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)NC3)nc2[N-]1",
        "std_free_energy": 6.692347526550293,
        "relative_population": 0.30909010046976393
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]