[
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    "molid": "mol17898",
    "smiles": "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1",
        "std_free_energy": -5.237024784088135,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1",
        "std_free_energy": -6.053858757019043,
        "relative_population": 0.20170149685829142
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1",
        "std_free_energy": -7.362916946411133,
        "relative_population": 0.7468370749611213
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1",
        "std_free_energy": -4.687902450561523,
        "relative_population": 0.051461428180587326
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[C@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1",
        "std_free_energy": -2.9825992584228516,
        "relative_population": 0.910127072240034
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      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC[C@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1",
        "std_free_energy": 3.147887945175171,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.96,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.4,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]