[
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    "molid": "mol32749",
    "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(CCC(=O)OC)C3C",
    "microspecies": [
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@H](CCC(=[OH+])OC)[C@H]3C",
        "std_free_energy": 14.087507247924805,
        "relative_population": 0.4801668704605671
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      {
        "id": "2_7",
        "charge": 2,
        "smiles": "C=Cc1c(C)c2cc3nc(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": 14.351383209228516,
        "relative_population": 0.3688011939157718
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        "id": "3_1",
        "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": 20.922557830810547,
        "relative_population": 0.08944037968854295
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        "id": "3_2",
        "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": 20.0911865234375,
        "relative_population": 0.20539676794394882
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      {
        "id": "3_3",
        "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": 20.837343215942383,
        "relative_population": 0.09739616824185743
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      {
        "id": "3_4",
        "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": 21.02007293701172,
        "relative_population": 0.0811303522644379
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      {
        "id": "3_5",
        "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": 20.740341186523438,
        "relative_population": 0.1073171961195578
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      {
        "id": "3_6",
        "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": 21.008455276489258,
        "relative_population": 0.08207839350267468
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      {
        "id": "3_7",
        "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": 20.816837310791016,
        "relative_population": 0.09941398267990664
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      {
        "id": "3_8",
        "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": 21.00832176208496,
        "relative_population": 0.08208935288209007
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      {
        "id": "3_9",
        "charge": 3,
        "smiles": "C=Cc1c(C)c2cc3nc(c(CC(=[OH+])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": 21.12749671936035,
        "relative_population": 0.07286681815295616
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      {
        "id": "3_10",
        "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(=O)NCC)[C@H](CCC(=[OH+])OC)[C@H]3C",
        "std_free_energy": 20.998849868774414,
        "relative_population": 0.08287058852402747
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "OCHEM"
      }
    ]
  }
]