[
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    "molid": "mol14360",
    "smiles": "C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=O)OC)[C@@H]3C",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=O)OC)[C@@H]3C",
        "std_free_energy": 16.42186737060547,
        "relative_population": 1.0
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      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=O)OC)[C@@H]3C",
        "std_free_energy": 20.96932601928711,
        "relative_population": 0.051729430488160984
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      {
        "id": "3_2",
        "charge": 3,
        "smiles": "C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C",
        "std_free_energy": 19.818334579467773,
        "relative_population": 0.16353357394065623
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      {
        "id": "3_4",
        "charge": 3,
        "smiles": "C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C",
        "std_free_energy": 20.884681701660156,
        "relative_population": 0.05629868581128633
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      {
        "id": "3_5",
        "charge": 3,
        "smiles": "C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=O)OC)[C@@H]3C",
        "std_free_energy": 20.144006729125977,
        "relative_population": 0.1180780875858193
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      {
        "id": "3_6",
        "charge": 3,
        "smiles": "C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=O)OC)[C@@H]3C",
        "std_free_energy": 20.818052291870117,
        "relative_population": 0.060177624793752875
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      {
        "id": "3_7",
        "charge": 3,
        "smiles": "C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=O)OC)[C@@H]3C",
        "std_free_energy": 20.638826370239258,
        "relative_population": 0.07198994983788669
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      {
        "id": "3_8",
        "charge": 3,
        "smiles": "C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C",
        "std_free_energy": 19.65045166015625,
        "relative_population": 0.1934272037685048
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      {
        "id": "3_9",
        "charge": 3,
        "smiles": "C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C",
        "std_free_energy": 19.620702743530273,
        "relative_population": 0.19926789997481134
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.0,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      }
    ]
  }
]