[
  {
    "molid": "mol16245",
    "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)NCCN(C)C)[C@H](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)NCCN(C)C)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1",
        "std_free_energy": -4.101880073547363,
        "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)NCCN(C)C)[C@H](O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1",
        "std_free_energy": -6.440434455871582,
        "relative_population": 0.11455493037106117
      },
      {
        "id": "1_2",
        "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)NCC[NH+](C)C)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1",
        "std_free_energy": -8.070837020874023,
        "relative_population": 0.584909429682145
      },
      {
        "id": "1_4",
        "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)NCCN(C)C)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1",
        "std_free_energy": -7.230722904205322,
        "relative_population": 0.2524827419132164
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]