[
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    "molid": "mol34260",
    "smiles": "C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C",
        "std_free_energy": 1.9064441919326782,
        "relative_population": 0.352036527358534
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C",
        "std_free_energy": 3.4065208435058594,
        "relative_population": 0.07854394597983663
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C",
        "std_free_energy": 1.6337571144104004,
        "relative_population": 0.4623961626893228
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        "id": "1_4",
        "charge": 1,
        "smiles": "C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C",
        "std_free_energy": 3.0971319675445557,
        "relative_population": 0.1070233639723065
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C",
        "std_free_energy": 17.220460891723633,
        "relative_population": 0.10513787108982126
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C",
        "std_free_energy": 17.48724937438965,
        "relative_population": 0.0805182658925628
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      {
        "id": "2_5",
        "charge": 2,
        "smiles": "C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C",
        "std_free_energy": 15.50275707244873,
        "relative_population": 0.5857987884088733
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      {
        "id": "2_6",
        "charge": 2,
        "smiles": "C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C",
        "std_free_energy": 16.49416732788086,
        "relative_population": 0.21736242261540664
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.70000004768372,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.29999995231628,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]